702
Summary
| Name: | (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid |
| Formula: | C23 H25 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 476.479 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.352 | O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2Cc3ccccc3)c1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCC[C@H](P(=O)(O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)Cc2ccccc2Oc3cccc(c3)CCCC(P(=O)(O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | ZMOCESLEEQXYRI-HSZRJFAPSA-N |
