1.0 2019-10-16 14:26:29 UTC 2019-10-16 14:26:29 UTC FDB093710 Formononetin 7-sulfate C16H12O7S 348.33 348.0303739 [3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid [3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20) DSZBEWXQBVATQX-UHFFFAOYSA-N belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 4'-O-methylisoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Arylsulfates Chromones Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Methoxybenzenes Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives Sulfuric acid monoesters 1-benzopyran 4p-o-methylisoflavone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Isoflavone Methoxybenzene Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.45 ALOGPS logs -3.77 ALOGPS solubility 5.97e-02 g/l ALOGPS logp 2.4 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac [3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid ChemAxon average_mass 348.33 ChemAxon mono_mass 348.0303739 ChemAxon smiles COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O ChemAxon formula C16H12O7S ChemAxon inchi InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20) ChemAxon inchikey DSZBEWXQBVATQX-UHFFFAOYSA-N ChemAxon polar_surface_area 99.13 ChemAxon refractivity 84.18 ChemAxon polarizability 33.29 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 171402 Specdb::MsMs 2414578 Specdb::MsMs 2414579 Specdb::MsMs 2414580 Specdb::MsMs 2551475 Specdb::MsMs 2551476 Specdb::MsMs 2551477 FOBI:030552