3G1
Summary
| Name: | 2-[(S)-benzylsulfinyl]benzoic acid |
| Formula: | C14 H12 O3 S |
| Formal charge: | 0 |
| Formula weight: | 260.308 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(S)-benzylsulfinyl]benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(S)-(phenylmethyl)sulfinyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(c1ccccc1C(=O)O)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | IHSDWNKZUMUWEX-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1[S@@](=O)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1[S](=O)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[S@](=O)c2ccccc2C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CS(=O)c2ccccc2C(=O)O |
