1.0 2020-03-10 17:03:05 UTC 2020-04-22 18:56:47 UTC BMDB0096215 BMDB96215 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulfate-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulfuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulphate-O-methyl 5-(3',5'-Dihydroxyphenyl)-g-valerolactone-O-sulphuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulfate-O-methyl 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulfuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulfate-O-methyl 5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulfuric acid-O-methyl 5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulphate-O-methyl 5-(3',5'-Dihydroxyphenyl)-γ-valerolactone-O-sulphuric acid-O-methyl 3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfuric acid 3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulphate 3-Hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulphuric acid C12H14O7S 302.3 302.046023492 3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate 3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate COS(=O)(=O)OC1=CC(O)=CC(CC2CCC(=O)O2)=C1 InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3 FXGBBWWEXQWRKV-UHFFFAOYSA-N belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Arylsulfates 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl sulfates Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Sulfuric acid diesters Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl sulfate Aromatic heteromonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenoxy compound Sulfuric acid diester Sulfuric acid ester Tetrahydrofuran Aromatic heteromonocyclic compounds logp 0.86 ALOGPS logs -2.73 ALOGPS logp 1.52 ChemAxon pka_strongest_acidic 8.75 ChemAxon pka_strongest_basic -6 ChemAxon iupac 3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate ChemAxon average_mass 302.3 ChemAxon mono_mass 302.046023492 ChemAxon smiles COS(=O)(=O)OC1=CC(O)=CC(CC2CCC(=O)O2)=C1 ChemAxon formula C12H14O7S ChemAxon inchi InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3 ChemAxon inchikey FXGBBWWEXQWRKV-UHFFFAOYSA-N ChemAxon polar_surface_area 99.13 ChemAxon refractivity 67.78 ChemAxon polarizability 28.42 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 36199 Specdb::CMs 48017 Specdb::CMs 166166 Specdb::MsMs 910462 Specdb::MsMs 910463 Specdb::MsMs 910464 Specdb::MsMs 957547 Specdb::MsMs 957548 Specdb::MsMs 957549 124202097 89538