B65
Summary
| Name: | (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid |
| Synonyms: | BPH-652 |
| Formula: | C16 H19 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 386.357 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid |
| OpenEye OEToolkits | 1.5.0 | (1R)-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | RCGCZPXSRLLKCK-MRXNPFEDSA-N |
