B70
Summary
| Name: | (1R)-4-([1,1'-biphenyl]-4-yl)-1-phosphonobutane-1-sulfonic acid |
| Formula: | C16 H19 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 370.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R)-4-([1,1'-biphenyl]-4-yl)-1-phosphonobutane-1-sulfonic acid |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R})-4-(4-phenylphenyl)-1-phosphono-butane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)C(CCCc1ccc(cc1)c1ccccc1)S(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C16H19O6PS/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | XIIYQLCRTNBXRS-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)[CH](CCCc1ccc(cc1)c2ccccc2)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O)O)S(=O)(=O)O |
