W0X
Summary
| Name: | 3-[(3-bromophenyl)methanesulfonyl]propanoic acid |
| Formula: | C10 H11 Br O4 S |
| Formal charge: | 0 |
| Formula weight: | 307.161 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3-bromophenyl)methanesulfonyl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(3-bromophenyl)methylsulfonyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(CS(=O)(=O)CCC(=O)O)ccc1 |
| InChI | InChI | 1.06 | InChI=1S/C10H11BrO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13) |
| InChIKey | InChI | 1.06 | ZQKRBSDSEBBJFQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[S](=O)(=O)Cc1cccc(Br)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)CC[S](=O)(=O)Cc1cccc(Br)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O |
