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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:32 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031031

Secondary Accession Numbers

HMDB31031

Metabolite Identification

Common Name

2-Dodecylbenzenesulfonic acid

Description

2-Dodecylbenzenesulfonic acid, also known as 2-dodecylbenzene-1-sulphonate or sodium dodecyl benzene sulfonate, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 2-Dodecylbenzenesulfonic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Dodecylbenzenesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031031
     RDKit          3D
2-Dodecylbenzenesulfonic acid
 52 52  0  0  0  0  0  0  0  0999 V2000
    7.2953   -0.5981   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -0.5224    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -1.1146    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.4653   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9790    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    1.5324   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    0.8205   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    0.9359   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.1820   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.3379    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.3959    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.1771   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.5160   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -1.6302   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -2.3536   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455   -1.9297   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -0.8411    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.1119    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.2926    1.3808 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0244    1.5813    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.1711    2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165    2.6695    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -0.9086   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    0.4100   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -1.3476   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.4661    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814   -1.2058    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -1.1237    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -2.1787    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575   -0.5869   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.0085   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.1651    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    1.6259    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.4231   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.6036   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.2305   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    1.3541   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.4372    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.9832    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.8614   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    0.6349   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    1.4272    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    0.0326    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.3669    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -1.4795    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.0007   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    1.2649   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.9264   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716   -3.2154   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680   -2.4918   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.5430    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    3.4474    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 22 52  1  0
M  END


  Mrv0541 05061305402D          

 22 22  0  0  0  0            999 V2000
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190    9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   10.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031031

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)

> <INCHI_KEY>
WBIQQQGBSDOWNP-UHFFFAOYSA-N

> <FORMULA>
C18H30O3S

> <MOLECULAR_WEIGHT>
326.494

> <EXACT_MASS>
326.191565516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03500465227276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-dodecylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
6.557829237000001

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6391466207337633

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
92.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-dodecylbenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031031
     RDKit          3D
2-Dodecylbenzenesulfonic acid
 52 52  0  0  0  0  0  0  0  0999 V2000
    7.2953   -0.5981   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -0.5224    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -1.1146    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.4653   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9790    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    1.5324   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    0.8205   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    0.9359   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.1820   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.3379    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.3959    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.1771   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.5160   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -1.6302   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -2.3536   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455   -1.9297   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -0.8411    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.1119    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.2926    1.3808 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0244    1.5813    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.1711    2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165    2.6695    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -0.9086   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    0.4100   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -1.3476   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.4661    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814   -1.2058    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -1.1237    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -2.1787    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575   -0.5869   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.0085   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.1651    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    1.6259    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.4231   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.6036   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.2305   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    1.3541   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.4372    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.9832    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.8614   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    0.6349   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    1.4272    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    0.0326    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.3669    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -1.4795    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.0007   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    1.2649   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.9264   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716   -3.2154   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680   -2.4918   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.5430    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    3.4474    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005  19.250   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.569  17.146   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      22.109  19.814   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      21.339  18.480   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12   13   15                                                       
CONECT   13   12   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   18                                                  
CONECT   18   16   17   22                                                  
CONECT   19   22                                                            
CONECT   20   22                                                            
CONECT   21   22                                                            
CONECT   22   18   19   20   21                                             
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0031031
HETATM    1  C1  UNL     1       7.295  -0.598  -0.181  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.472  -0.522   1.085  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.110  -1.115   0.853  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.307  -0.465  -0.197  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.997   0.979   0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.170   1.532  -1.138  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.863   0.820  -1.309  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.021   0.936  -0.072  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.294   0.182  -0.308  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.086   0.338   0.959  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.396  -0.396   0.848  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.188   0.177  -0.295  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.493  -0.516  -0.373  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.622  -1.630  -1.177  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.777  -2.354  -1.274  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.845  -1.930  -0.525  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.783  -0.841   0.285  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.583  -0.112   0.368  1.00  0.00           C  
HETATM   19  S1  UNL     1      -5.568   1.293   1.381  1.00  0.00           S  
HETATM   20  O1  UNL     1      -7.024   1.581   1.783  1.00  0.00           O  
HETATM   21  O2  UNL     1      -4.832   1.171   2.652  1.00  0.00           O  
HETATM   22  O3  UNL     1      -5.117   2.669   0.502  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.345  -0.909  -0.003  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.342   0.410  -0.645  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.869  -1.348  -0.896  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.466   0.466   1.554  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.981  -1.206   1.824  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.593  -1.124   1.841  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.262  -2.179   0.579  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.757  -0.587  -1.203  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.325  -1.009  -0.247  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.414   1.165   0.936  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.892   1.626   0.082  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.748   1.423  -2.082  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.939   2.604  -0.916  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.004  -0.230  -1.588  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.332   1.354  -2.147  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.520   0.437   0.773  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.739   1.983   0.147  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.015  -0.861  -0.536  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.812   0.635  -1.186  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.353   1.427   1.034  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.510   0.033   1.856  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.955  -0.367   1.779  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.119  -1.479   0.599  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.668  -0.001  -1.280  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.297   1.265  -0.099  1.00  0.00           H  
HETATM   48  H26 UNL     1      -3.749  -1.926  -1.752  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.872  -3.215  -1.899  1.00  0.00           H  
HETATM   50  H28 UNL     1      -7.768  -2.492  -0.589  1.00  0.00           H  
HETATM   51  H29 UNL     1      -7.657  -0.543   0.863  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.382   3.447   1.050  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   14   18
CONECT   14   15   48
CONECT   15   16   16   49
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   52
END

HMDB0031031
     RDKit          3D
2-Dodecylbenzenesulfonic acid
 52 52  0  0  0  0  0  0  0  0999 V2000
    7.2953   -0.5981   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715   -0.5224    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -1.1146    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -0.4653   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9790    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    1.5324   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    0.8205   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    0.9359   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.1820   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.3379    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.3959    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.1771   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.5160   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -1.6302   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -2.3536   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8455   -1.9297   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -0.8411    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.1119    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.2926    1.3808 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.0244    1.5813    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.1711    2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165    2.6695    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -0.9086   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    0.4100   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -1.3476   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.4661    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814   -1.2058    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -1.1237    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -2.1787    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7575   -0.5869   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253   -1.0085   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.1651    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916    1.6259    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.4231   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    2.6036   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.2305   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    1.3541   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.4372    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.9832    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -0.8614   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    0.6349   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    1.4272    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    0.0326    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -0.3669    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -1.4795    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.0007   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    1.2649   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -1.9264   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8716   -3.2154   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680   -2.4918   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6570   -0.5430    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    3.4474    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Dodecylbenzene-1-sulfonic acid	ChEBI
2-Dodecylbenzene-1-sulphonic acid	ChEBI
O-Dodecylbenzenesulfonic acid	ChEBI
2-Dodecylbenzene-1-sulfonate	Generator
2-Dodecylbenzene-1-sulphonate	Generator
O-Dodecylbenzenesulfonate	Generator
O-Dodecylbenzenesulphonate	Generator
O-Dodecylbenzenesulphonic acid	Generator
2-Dodecylbenzenesulfonate	Generator
2-Dodecylbenzenesulphonate	Generator
2-Dodecylbenzenesulphonic acid	Generator
Dobanic acid 83	MeSH
Deterlon	MeSH
Dodecyl benzene sulfonic acid sodium	MeSH
Dodecylbenzenesulfonic acid	MeSH
Dodecylbenzenesulfonic acid, potassium salt	MeSH
Dodecylbenzenesulfonic acid, sodium salt	MeSH
Sodium dodecyl benzene sulfonate	MeSH
Sodium dodecylbenzenesulfonate	MeSH
Sodium laurylbenzenesulfonate	MeSH
Sulfanol	MeSH
Sulfanol NP 1	MeSH
Sulfonol	MeSH

Chemical Formula

C₁₈H₃₀O₃S

Average Molecular Weight

326.494

Monoisotopic Molecular Weight

326.191565516

IUPAC Name

2-dodecylbenzene-1-sulfonic acid

Traditional Name

2-dodecylbenzenesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)

InChI Key

WBIQQQGBSDOWNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031031)

Cellular substructure

Membrane (HMDB: HMDB0031031)

Source

Endogenous

Endogenous (HMDB: HMDB0031031)

Exogenous

Food

Food (HMDB: HMDB0031031)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00054 g/L	ALOGPS
logP	3.53	ALOGPS
logP	6.56	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	92.33 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.021	31661259
DarkChem	[M-H]-	178.977	31661259
DeepCCS	[M+H]+	180.411	30932474
DeepCCS	[M-H]-	176.958	30932474
DeepCCS	[M-2H]-	211.847	30932474
DeepCCS	[M+Na]+	188.158	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Dodecylbenzenesulfonic acid	CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O	3478.2	Standard polar	33892256
2-Dodecylbenzenesulfonic acid	CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O	2418.2	Standard non polar	33892256
2-Dodecylbenzenesulfonic acid	CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O	2610.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Dodecylbenzenesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	2585.2	Semi standard non polar	33892256
2-Dodecylbenzenesulfonic acid,1TMS,isomer #1	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C	2538.0	Standard non polar	33892256
2-Dodecylbenzenesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	2813.9	Semi standard non polar	33892256
2-Dodecylbenzenesulfonic acid,1TBDMS,isomer #1	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C	2765.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dodecylbenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-9750000000-de3a5cd50b138ad43a9c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Dodecylbenzenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Positive-QTOF	splash10-004i-0119000000-f28d9b6265d29afbddaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Positive-QTOF	splash10-054n-4593000000-ee437c4140257aa44e82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Positive-QTOF	splash10-000f-2920000000-96f04772cce3356d3447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Negative-QTOF	splash10-004i-0009000000-9e697754e3666aad7fb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Negative-QTOF	splash10-004i-2039000000-a6aef795591fdee54882	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Negative-QTOF	splash10-001i-9110000000-4f14687796d78539b4da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Negative-QTOF	splash10-004i-0009000000-f1724605cc5142423d08	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Negative-QTOF	splash10-0059-5109000000-acec8e674ebed9785b67	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Negative-QTOF	splash10-001i-9410000000-7f6b33a9b5cfd3fdcab5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 10V, Positive-QTOF	splash10-004i-0009000000-ceb965d1b463afa663a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 20V, Positive-QTOF	splash10-004j-4946000000-45a38a2b5a965dafbf92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Dodecylbenzenesulfonic acid 40V, Positive-QTOF	splash10-05mp-8910000000-cbe6b4635c07ef060b2d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003025

KNApSAcK ID

Not Available

Chemspider ID

23761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alkylbenzene sulfonates

METLIN ID

Not Available

PubChem Compound

25457

PDB ID

Not Available

ChEBI ID

149774

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Dodecylbenzenesulfonic acid (HMDB0031031)

MOL for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

3D MOL for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

3D SDF for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

3D-SDF for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

PDB for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

3D PDB for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

SMILES for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

INCHI for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

Structure for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

3D Structure for HMDB0031031 (2-Dodecylbenzenesulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra