1.0 2019-10-15 23:03:59 UTC 2025-11-19 03:06:44 UTC FDB093685 Daidzein 4'-sulfate C15H10O7S 334.3 334.014723836 [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid [4-(7-hydroxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1 InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20) CQRHJEVIKOKQMO-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Isoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Organic oxides Organooxygen compounds Oxacyclic compounds Phenoxy compounds Phenylsulfates Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenoxy compound Phenylsulfate Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.63 ALOGPS logs -3.25 ALOGPS solubility 1.87e-01 g/l ALOGPS logp 2.26 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -5.3 ChemAxon iupac [4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid ChemAxon average_mass 334.3 ChemAxon mono_mass 334.014723836 ChemAxon smiles OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(OS(O)(=O)=O)C=C1 ChemAxon formula C15H10O7S ChemAxon inchi InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20) ChemAxon inchikey CQRHJEVIKOKQMO-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 79.69 ChemAxon polarizability 31.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 90310 Specdb::CMs 151405 Specdb::MsMs 1050644 Specdb::MsMs 1050645 Specdb::MsMs 1050646 Specdb::MsMs 1173671 Specdb::MsMs 1173672 Specdb::MsMs 1173673 Specdb::MsMs 2430838 Specdb::MsMs 2430839 Specdb::MsMs 2430840 Specdb::MsMs 2507509 Specdb::MsMs 2507510 Specdb::MsMs 2507511 FOBI:030536