B69
Summary
| Name: | tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate |
| Formula: | C20 H24 K3 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 540.735 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccc(cc2)CCCC)S(=O)(=O)O[K] |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2 |
| SMILES | CACTVS | 3.341 | CCCCc1ccc(cc1)c2ccc(CCC[CH]([P](=O)(O[K])O[K])[S](=O)(=O)O[K])cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCc1ccc(cc1)c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K] |
| InChI | InChI | 1.03 | InChI=1S/C20H27O6PS.3K/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t20-;;;/m1.../s1 |
| InChIKey | InChI | 1.03 | MZUUWLQAPQOTAR-BOPOOPDGSA-K |
