1.0 2020-03-10 17:02:32 UTC 2020-04-22 18:56:34 UTC BMDB0096181 BMDB96181 4-phenylbutanic acid-O-sulphate 4-Phenylbutanate-O-sulfate 4-Phenylbutanate-O-sulphate 4-Phenylbutanic acid-O-sulfuric acid 4-Phenylbutanic acid-O-sulphuric acid SulfO 4-phenylbutanoic acid SulphO 4-phenylbutanoate SulphO 4-phenylbutanoic acid C10H12O5S 244.264 244.040544184 sulfo 4-phenylbutanoate sulfo 4-phenylbutanoate OS(=O)(=O)OC(=O)CCCC1=CC=CC=C1 InChI=1S/C10H12O5S/c11-10(15-16(12,13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13,14) QSAHCHSSSJBMMN-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives Carbonyl compounds Carboxylic acid salts Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Sulfuric acid monoesters Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid salt Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic salt Organic sulfuric acid or derivatives Organooxygen compound Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp 0.31 ALOGPS logs -3.07 ALOGPS logp 2.02 ChemAxon pka_strongest_acidic -1.7 ChemAxon pka_strongest_basic -7.6 ChemAxon iupac sulfo 4-phenylbutanoate ChemAxon average_mass 244.264 ChemAxon mono_mass 244.040544184 ChemAxon smiles OS(=O)(=O)OC(=O)CCCC1=CC=CC=C1 ChemAxon formula C10H12O5S ChemAxon inchi InChI=1S/C10H12O5S/c11-10(15-16(12,13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13,14) ChemAxon inchikey QSAHCHSSSJBMMN-UHFFFAOYSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 56.85 ChemAxon polarizability 23.05 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 33340 Specdb::CMs 133104 Specdb::CMs 140838 Specdb::MsMs 882793 Specdb::MsMs 882794 Specdb::MsMs 882795 Specdb::MsMs 923107 Specdb::MsMs 923108 Specdb::MsMs 923109 Specdb::MsMs 3224134 Specdb::MsMs 3224135 Specdb::MsMs 3224136 Specdb::MsMs 3225217 Specdb::MsMs 3225218 Specdb::MsMs 3225219 124202078 88699