1.0 2019-10-15 20:18:43 UTC 2019-10-15 20:18:47 UTC FDB093616 3,4-Dihydroxyphenylacetic acid 4-sulfate C8H8O7S 248.21 247.999073772 2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid [3-hydroxy-4-(sulfooxy)phenyl]acetic acid OC(=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14) ZQTJTTSZJNFQGJ-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Phenylsulfates Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.78 ALOGPS logs -1.91 ALOGPS solubility 3.02e+00 g/l ALOGPS logp 1.18 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid ChemAxon average_mass 248.21 ChemAxon mono_mass 247.999073772 ChemAxon smiles OC(=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C8H8O7S ChemAxon inchi InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14) ChemAxon inchikey ZQTJTTSZJNFQGJ-UHFFFAOYSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 51.32 ChemAxon polarizability 20.98 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon FOBI:08663