B9N
Summary
| Name: | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid |
| Formula: | C24 H22 O7 S |
| Formal charge: | 0 |
| Formula weight: | 454.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | QMSIXYWYTRVTIW-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3[C@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3C(CCC(=O)O)C(=O)O |
