23J
Summary
| Name: | oxo(2-sulfanylphenyl)acetic acid |
| Formula: | C8 H6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 182.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | oxo(2-sulfanylphenyl)acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-oxidanylidene-2-(2-sulfanylphenyl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1ccccc1S)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H6O3S/c9-7(8(10)11)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,11) |
| InChIKey | InChI | 1.03 | QAZZLGCIPWJVRJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(=O)c1ccccc1S |
| SMILES | CACTVS | 3.385 | OC(=O)C(=O)c1ccccc1S |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)C(=O)O)S |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)C(=O)O)S |
