8YJ
Summary
| Name: | 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid |
| Formula: | C15 H11 Cl O3 S |
| Formal charge: | 0 |
| Formula weight: | 306.764 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]sulfanylbenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccccc1SCC(=O)c2ccc(cc2)Cl)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H11ClO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19) |
| InChIKey | InChI | 1.03 | SWPTTWQFPBNDMV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)O)SCC(=O)c2ccc(cc2)Cl |
