Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 18:06:10 UTC |
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Update Date | 2019-07-23 07:14:43 UTC |
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HMDB ID | HMDB0060620 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sulindac sulfone |
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Description | Sulindac sulfone belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). Sulindac sulfone is a weakly acidic compound (based on its pKa). |
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Structure | CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23) |
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Synonyms | Value | Source |
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Sulindac sulphone | Generator |
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Chemical Formula | C20H17FO4S |
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Average Molecular Weight | 372.41 |
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Monoisotopic Molecular Weight | 372.083157927 |
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IUPAC Name | 2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid |
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Traditional Name | {6-fluoro-3-[(4-methanesulfonylphenyl)methylidene]-2-methylinden-1-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O |
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InChI Identifier | InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23) |
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InChI Key | MVGSNCBCUWPVDA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indenes and isoindenes |
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Sub Class | Not Available |
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Direct Parent | Indenes and isoindenes |
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Alternative Parents | |
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Substituents | - Benzenesulfonyl group
- Indene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Sulfonyl
- Sulfone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organohalogen compound
- Organofluoride
- Organooxygen compound
- Organosulfur compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 - Sulindac sulfone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0007-2079000000-a74cccb4de104b3fcf3e | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulindac sulfone GC-MS (1 TMS) - 70eV, Positive | splash10-00b9-8029400000-0f2bd935f2fdff0811de | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sulindac sulfone 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 - Sulindac sulfone 10V, Positive-QTOF | splash10-0a4i-0009000000-62ffcdabda5907742228 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Positive-QTOF | splash10-0adi-0439000000-1a4f9e63872032bd0ab3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Positive-QTOF | splash10-059b-3892000000-5d031de70a7b2199fc5e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 10V, Negative-QTOF | splash10-00fr-0009000000-5602af31e206581812fc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Negative-QTOF | splash10-004i-5009000000-e77fb070bbf676ae83d2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Negative-QTOF | splash10-004i-9010000000-f1f77e9347ea316d7869 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 10V, Positive-QTOF | splash10-00b9-0009000000-ac2353f1619c65e5520f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Positive-QTOF | splash10-00b9-0009000000-5de4ebd0a5c1d70d55f8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Positive-QTOF | splash10-053b-0195000000-fd1b8bc5595444c6038a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 10V, Negative-QTOF | splash10-00b9-0009000000-1d86cb3b9c67ef354186 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 20V, Negative-QTOF | splash10-004i-0009000000-9f0fb5b4628e5410f6c9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulindac sulfone 40V, Negative-QTOF | splash10-004i-9125000000-81ca067c17dd12dc3aec | 2021-10-12 | Wishart Lab | View Spectrum |
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