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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:02:32 UTC

Update Date

2021-09-26 23:01:17 UTC

HMDB ID

HMDB0250069

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

Description

3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on 3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109022D          

 25 27  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0250069
     RDKit          3D
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4695    0.4228    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.5232    0.6701 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5836    1.9213   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.7862    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.8666    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.0557   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4156   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.1019   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.6226   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.1477   -2.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.5593   -3.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -1.3556   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -1.6785   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -2.2613   -3.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.5230   -1.9942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -2.5443   -1.2055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.7515   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.3278    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    0.8508    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.2572    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.4673    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.7035    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -1.0931    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    0.7055    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    1.1906    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    0.2693    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -0.6050    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7337    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.1958   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -1.0603   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4734   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    2.1869    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.7929    3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -1.3133    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.0386    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.9689    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.8262    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 17  9  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
M  END


  Mrv1652309112109022D          

 25 27  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -3.8419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.6896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.6594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250069

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3

> <INCHI_KEY>
KKBWWVXRKULXHF-UHFFFAOYSA-N

> <FORMULA>
C17H12F3NO3S

> <MOLECULAR_WEIGHT>
367.34

> <EXACT_MASS>
367.048998913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65579361413032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.6562504130000004

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.678661743837512

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4567312641044663

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
87.25520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250069
     RDKit          3D
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4695    0.4228    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.5232    0.6701 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5836    1.9213   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.7862    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.8666    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.0557   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4156   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.1019   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.6226   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.1477   -2.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.5593   -3.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -1.3556   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -1.6785   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -2.2613   -3.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.5230   -1.9942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -2.5443   -1.2055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.7515   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.3278    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    0.8508    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.2572    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.4673    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.7035    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -1.0931    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    0.7055    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    1.1906    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    0.2693    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -0.6050    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7337    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.1958   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -1.0603   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4734   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    2.1869    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.7929    3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -1.3133    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.0386    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.9689    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.8262    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 17  9  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0      -1.247  -7.172   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -1.587  -5.021   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       0.904  -6.831   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0250069
HETATM    1  C1  UNL     1       5.469   0.423   1.767  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.634   1.523   0.670  1.00  0.00           S  
HETATM    3  O1  UNL     1       5.584   1.921  -0.437  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.311   2.786   1.458  1.00  0.00           O  
HETATM    5  C2  UNL     1       3.160   0.867   0.013  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.136   0.056  -1.100  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.956  -0.416  -1.628  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.707  -0.102  -1.071  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.492  -0.623  -1.686  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.507  -1.148  -2.951  1.00  0.00           N  
HETATM   11  O3  UNL     1      -1.697  -1.559  -3.250  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.517  -1.356  -2.273  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.954  -1.678  -2.212  1.00  0.00           C  
HETATM   14  F1  UNL     1      -4.329  -2.261  -3.410  1.00  0.00           F  
HETATM   15  F2  UNL     1      -4.718  -0.523  -1.994  1.00  0.00           F  
HETATM   16  F3  UNL     1      -4.248  -2.544  -1.205  1.00  0.00           F  
HETATM   17  C9  UNL     1      -1.769  -0.751  -1.249  1.00  0.00           C  
HETATM   18  C10 UNL     1      -2.295  -0.328   0.023  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.003   0.851   0.154  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.533   1.257   1.359  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.359   0.467   2.481  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.661  -0.703   2.370  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.133  -1.093   1.142  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.747   0.705   0.039  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.944   1.191   0.586  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.531   0.269   1.474  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.012  -0.605   1.699  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.339   0.734   2.825  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.098  -0.196  -1.546  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.969  -1.060  -2.519  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.142   1.473  -0.723  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.079   2.187   1.429  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.783   0.793   3.437  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.532  -1.313   3.250  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.585  -2.039   1.101  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.183   0.969   0.507  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.921   1.826   1.473  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   25
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   24
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12
CONECT   12   13   17   17
CONECT   13   14   15   16
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   31
CONECT   20   21   21   32
CONECT   21   22   33
CONECT   22   23   23   34
CONECT   23   35
CONECT   24   25   25   36
CONECT   25   37
END

HMDB0250069
     RDKit          3D
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.4695    0.4228    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.5232    0.6701 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5836    1.9213   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    2.7862    1.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.8666    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.0557   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.4156   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.1019   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.6226   -1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -1.1477   -2.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.5593   -3.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -1.3556   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -1.6785   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -2.2613   -3.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.5230   -1.9942 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -2.5443   -1.2055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.7515   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -0.3278    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028    0.8508    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    1.2572    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.4673    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.7035    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -1.0931    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    0.7055    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    1.1906    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309    0.2693    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -0.6050    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7337    2.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.1958   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -1.0603   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4734   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    2.1869    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.7929    3.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -1.3133    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -2.0386    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.9689    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.8262    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  8 24  1  0
 24 25  2  0
 25  5  1  0
 17  9  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  7 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 24 36  1  0
 25 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Methanesulphonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole	Generator
3-(4-Methylsulphonylphenyl)-4-phenyl-5-trifluoromethylisoxazole	Generator

Chemical Formula

C₁₇H₁₂F₃NO₃S

Average Molecular Weight

367.34

Monoisotopic Molecular Weight

367.048998913

IUPAC Name

3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole

Traditional Name

3-(4-methanesulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3

InChI Key

KKBWWVXRKULXHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Azole
Isoxazole
Sulfone
Sulfonyl
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Alkyl fluoride
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	3.93	ALOGPS
logP	3.66	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	87.26 m³·mol⁻¹	ChemAxon
Polarizability	32.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	175.063	30932474
DeepCCS	[M-H]-	172.705	30932474
DeepCCS	[M-2H]-	206.504	30932474
DeepCCS	[M+Na]+	181.615	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	172.6	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole	CS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F	4108.0	Standard polar	33892256
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole	CS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F	2621.5	Standard non polar	33892256
3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole	CS(=O)(=O)C1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C(F)(F)F	2490.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gki-3489000000-bb5fe5ab96ac9f372972	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 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 - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 10V, Positive-QTOF	splash10-014i-0009000000-0d36501af76a3de372e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 20V, Positive-QTOF	splash10-014i-0009000000-0d36501af76a3de372e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 40V, Positive-QTOF	splash10-0079-1900000000-e18cd3623d59c392a45f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 10V, Negative-QTOF	splash10-014i-0009000000-6536314859b6070bf6b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 20V, Negative-QTOF	splash10-014i-0009000000-6536314859b6070bf6b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole 40V, Negative-QTOF	splash10-01dr-8097000000-1e026f1c9c8d96a06b33	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8604448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole (HMDB0250069)

MOL for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

3D MOL for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

3D SDF for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

3D-SDF for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

PDB for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

3D PDB for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

SMILES for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

INCHI for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

Structure for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

3D Structure for HMDB0250069 (3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra