Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:51:57 UTC |
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Update Date | 2022-03-07 02:55:01 UTC |
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HMDB ID | HMDB0036699 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Chlorophenol red |
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Description | Chlorophenol red belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Based on a literature review a significant number of articles have been published on Chlorophenol red. |
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Structure | OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1 InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H |
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Synonyms | Value | Source |
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3',3''-Dichlorophenol- sulfonphthalein | HMDB | 3',3''-Dichlorophenolsulfonphthalein | HMDB | 3',3'-Dichlorophenolsulfonaphthalein | HMDB | 3,3'-Dichlorophenolsulfonephthalein | HMDB | 3,3-Bis(3-chloro-4-hydroxyphenyl)3H-2,1-benzoxathiole S,S-dioxide | HMDB | 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-chlorophenol], 9ci | HMDB | Chlorophenol red indicator | HMDB | Chlorphenol red | HMDB | Chlorphenolsulfonphthalein | HMDB | Dichlorophenolsulfonephthalein | HMDB | Reduced 2,6-dichlorophenolindophenol | HMDB | Chlorophenol red | MeSH |
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Chemical Formula | C19H12Cl2O5S |
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Average Molecular Weight | 423.267 |
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Monoisotopic Molecular Weight | 421.978249598 |
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IUPAC Name | 3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione |
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Traditional Name | chlorophenol red |
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CAS Registry Number | 4430-20-0 |
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SMILES | OC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H |
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InChI Key | WWAABJGNHFGXSJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Benzofuranones |
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Direct Parent | Benzofuranones |
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Alternative Parents | |
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Substituents | - Benzofuranone
- Phthalide
- Benzoxathiole
- 2-halophenol
- 2-chlorophenol
- 1-hydroxy-2-unsubstituted benzenoid
- Chlorobenzene
- Halobenzene
- Phenol
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Organosulfonic acid ester
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 261 - 262 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Chlorophenol red GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-1494300000-ebb14e53125f5d2cd442 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorophenol red GC-MS (2 TMS) - 70eV, Positive | splash10-014i-4009310000-098761853c02178713aa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Chlorophenol red GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 10V, Positive-QTOF | splash10-00di-0010900000-651aa37ef605713d2223 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 20V, Positive-QTOF | splash10-00di-0231900000-1a6db8cbf0685e7a217e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 40V, Positive-QTOF | splash10-0f6x-3941000000-f59792ab4e0112506545 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 10V, Negative-QTOF | splash10-00di-0002900000-d80d8e61b9c7699a088c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 20V, Negative-QTOF | splash10-00fr-0413900000-fe687c782d1e635377e8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 40V, Negative-QTOF | splash10-004l-2933100000-d08a557d24ab7802a80c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 10V, Positive-QTOF | splash10-00di-0000900000-b05d41c97edf4017e4aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 20V, Positive-QTOF | splash10-00di-0012900000-0a65edb4ef991df36de0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 40V, Positive-QTOF | splash10-001i-0196000000-dc0ddd8ae2cc9a445447 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 10V, Negative-QTOF | splash10-00di-0000900000-554c75aa4fb3fcdea4cf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 20V, Negative-QTOF | splash10-00di-0100900000-63a7ae30c2d49dc071aa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Chlorophenol red 40V, Negative-QTOF | splash10-03di-1190100000-7d964675c4f9b59003be | 2021-09-24 | Wishart Lab | View Spectrum |
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