1.0 2019-10-15 19:53:50 UTC 2019-10-15 19:53:50 UTC FDB093605 3-(3-Hydroxyphenyl)propionic acid sulfate C9H10O6S 246.23 246.019809216 3-[3-(sulfooxy)phenyl]propanoic acid 3-[3-(sulfooxy)phenyl]propanoic acid OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1 InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14) IQWLPDPKVFZEOK-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Phenylpropanoic acids Sulfuric acid monoesters 3-phenylpropanoic-acid 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 Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester aryl sulfate monocarboxylic acid logp -0.71 ALOGPS logs -2.31 ALOGPS solubility 1.20e+00 g/l ALOGPS logp 1.28 ChemAxon pka_strongest_acidic -2.1 ChemAxon iupac 3-[3-(sulfooxy)phenyl]propanoic acid ChemAxon average_mass 246.23 ChemAxon mono_mass 246.019809216 ChemAxon smiles OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1 ChemAxon formula C9H10O6S ChemAxon inchi InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14) ChemAxon inchikey IQWLPDPKVFZEOK-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 53.94 ChemAxon polarizability 22.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 32801 Specdb::CMs 50306 Specdb::CMs 158381 Specdb::MsMs 423967 Specdb::MsMs 423968 Specdb::MsMs 423969 Specdb::MsMs 455623 Specdb::MsMs 455624 Specdb::MsMs 455625 Specdb::MsMs 2238618 Specdb::MsMs 2238941 Specdb::MsMs 2460355 Specdb::MsMs 2460356 Specdb::MsMs 2460357 Specdb::MsMs 2478347 Specdb::MsMs 2478348 Specdb::MsMs 2478349 Specdb::NmrOneD 70192 Specdb::NmrOneD 70193 Specdb::NmrOneD 70194 Specdb::NmrOneD 70195 Specdb::NmrOneD 70196 Specdb::NmrOneD 70197 Specdb::NmrOneD 70198 Specdb::NmrOneD 70199 Specdb::NmrOneD 70200 Specdb::NmrOneD 70201 Specdb::NmrOneD 70202 Specdb::NmrOneD 70203 Specdb::NmrOneD 70204 Specdb::NmrOneD 70205 Specdb::NmrOneD 70206 Specdb::NmrOneD 70207 Specdb::NmrOneD 70208 Specdb::NmrOneD 70209 Specdb::NmrOneD 70210 Specdb::NmrOneD 70211 FOBI:08681