1.0 2020-03-10 17:02:30 UTC 2020-04-22 18:56:33 UTC BMDB0096179 BMDB96179 4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate 4-Hydroxy-5-(phenyl)-valerate-O-sulfate 4-Hydroxy-5-(phenyl)-valerate-O-sulphate 4-Hydroxy-5-(phenyl)-valeric acid-O-sulfuric acid 4-Hydroxy-5-(phenyl)-valeric acid-O-sulphuric acid SulfO 4-hydroxy-5-phenylpentanoic acid SulphO 4-hydroxy-5-phenylpentanoate SulphO 4-hydroxy-5-phenylpentanoic acid C11H14O6S 274.29 274.05110887 sulfo 4-hydroxy-5-phenylpentanoate sulfo 4-hydroxy-5-phenylpentanoate OC(CCC(=O)OS(O)(=O)=O)CC1=CC=CC=C1 InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16) ZCVMPBGBUWWKNR-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 Secondary alcohols Sulfuric acid monoesters Alcohol 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 Secondary alcohol Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds logp -0.60 ALOGPS logs -2.62 ALOGPS logp -0.65 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac sulfo 4-hydroxy-5-phenylpentanoate ChemAxon average_mass 274.29 ChemAxon mono_mass 274.05110887 ChemAxon smiles OC(CCC(=O)OS(O)(=O)=O)CC1=CC=CC=C1 ChemAxon formula C11H14O6S ChemAxon inchi InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16) ChemAxon inchikey ZCVMPBGBUWWKNR-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 63.12 ChemAxon polarizability 26.38 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 2 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 34729 Specdb::CMs 47976 Specdb::CMs 174781 Specdb::MsMs 896032 Specdb::MsMs 896033 Specdb::MsMs 896034 Specdb::MsMs 939679 Specdb::MsMs 939680 Specdb::MsMs 939681 Specdb::MsMs 3224122 Specdb::MsMs 3224123 Specdb::MsMs 3224124 Specdb::MsMs 3224125 Specdb::MsMs 3224126 Specdb::MsMs 3224127 Specdb::NmrOneD 54462 Specdb::NmrOneD 54463 Specdb::NmrOneD 54464 Specdb::NmrOneD 54465 Specdb::NmrOneD 54466 Specdb::NmrOneD 54467 Specdb::NmrOneD 54468 Specdb::NmrOneD 54469 Specdb::NmrOneD 54470 Specdb::NmrOneD 54471 Specdb::NmrOneD 54472 Specdb::NmrOneD 54473 Specdb::NmrOneD 54474 Specdb::NmrOneD 54475 Specdb::NmrOneD 54476 Specdb::NmrOneD 54477 Specdb::NmrOneD 54478 Specdb::NmrOneD 54479 Specdb::NmrOneD 54480 Specdb::NmrOneD 54481 124202081 88703