3M8
2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
| Created: | 2014-09-22 |
| Last modified: | 2014-12-10 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 25 |
| Chiral Atom Count | 0 |
| Bond Count | 25 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid |
| Systematic Name (OpenEye OEToolkits) | 2-(2-cyano-3-fluoranyl-5-oxidanyl-phenyl)sulfanylethanesulfonic acid |
| Formula | C9 H8 F N O4 S2 |
| Molecular Weight | 277.293 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N |
| SMILES | CACTVS | 3.385 | Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O |
| Canonical SMILES | CACTVS | 3.385 | Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15) |
| InChIKey | InChI | 1.03 | ZFJOGPQOJAOGAK-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 86287513 |
