3M8
Summary
| Name: | 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid |
| Formula: | C9 H8 F N O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 277.293 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid |
| OpenEye OEToolkits | 1.9.2 | 2-(2-cyano-3-fluoranyl-5-oxidanyl-phenyl)sulfanylethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N |
| 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 |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1 |
| SMILES | CACTVS | 3.385 | Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O |
