B70
Summary
| Name: | tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate |
| Formula: | C16 H16 K3 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 484.628 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K] |
| SMILES_CANONICAL | CACTVS | 3.341 | [K]O[P](=O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K] |
| SMILES | CACTVS | 3.341 | [K]O[P](=O)(O[K])[CH](CCCc1ccc(cc1)c2ccccc2)[S](=O)(=O)O[K] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K] |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K] |
| InChI | InChI | 1.03 | InChI=1S/C16H19O6PS.3K/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);;;/q;3*+1/p-3/t16-;;;/m1.../s1 |
| InChIKey | InChI | 1.03 | LBNUOQAEVSXSSE-UFRNLTNDSA-K |
