DTS
Summary
| Name: | 2-{[(S)-phenylsulfinyl]methyl}benzoic acid |
| Synonyms: | 2-{[(S)-benzenesulfinyl]methyl}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)-phenylsulfinyl]methyl}benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 2-(phenylsulfinylmethyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1)S(Cc2ccccc2C(=O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | NNURJXUOUNBQCY-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1C[S@](=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1C[S](=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)S(=O)Cc2ccccc2C(=O)O |
