Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C(=O)O)C |
SMILES_CANONICAL | CACTVS | 3.341 | CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O |
SMILES | CACTVS | 3.341 | CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 |
InChIKey | InChI | 1.03 | CXGTZJYQWSUFET-IBGZPJMESA-N |