1.0 2020-03-10 17:01:25 UTC 2020-04-22 18:56:08 UTC BMDB0096113 BMDB96113 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate Dihydroxyphenyl-gamma-valerolactone-O-sulfate Dihydroxyphenyl-g-valerolactone-O-sulfate Dihydroxyphenyl-g-valerolactone-O-sulfuric acid Dihydroxyphenyl-g-valerolactone-O-sulphate Dihydroxyphenyl-g-valerolactone-O-sulphuric acid Dihydroxyphenyl-gamma-valerolactone-O-sulfuric acid Dihydroxyphenyl-gamma-valerolactone-O-sulphate Dihydroxyphenyl-gamma-valerolactone-O-sulphuric acid Dihydroxyphenyl-γ-valerolactone-O-sulfate Dihydroxyphenyl-γ-valerolactone-O-sulfuric acid Dihydroxyphenyl-γ-valerolactone-O-sulphate Dihydroxyphenyl-γ-valerolactone-O-sulphuric acid 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfate 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulfuric acid 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphate 5'-(3',4'-Dihydroxyphenyl)-g-valerolactone sulphuric acid 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfuric acid 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphate 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulphuric acid 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfate 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulfuric acid 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphate 5'-(3',4'-Dihydroxyphenyl)-γ-valerolactone sulphuric acid 5-(3-hydroxyphenyl)-gamma-valerolactone-4-sulfate 2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid 5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-sulfate 5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate 5-(4-hydroxyphenyl)-gamma-valerolactone-3-sulfate [2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate C11H12O7S 288.274 288.030373428 {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) YAXFVDUJDAQPTJ-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. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Sulfuric acid monoesters Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid Aromatic heteromonocyclic compound 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 Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran Aromatic heteromonocyclic compounds logp -0.50 ALOGPS logs -2.51 ALOGPS logp 1.79 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 288.274 ChemAxon mono_mass 288.030373428 ChemAxon smiles OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O ChemAxon formula C11H12O7S ChemAxon inchi InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) ChemAxon inchikey YAXFVDUJDAQPTJ-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 63.3 ChemAxon polarizability 25.8 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 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 15718 Specdb::CMs 41188 Specdb::CMs 168000 Specdb::MsMs 300835 Specdb::MsMs 300836 Specdb::MsMs 300837 Specdb::MsMs 343207 Specdb::MsMs 343208 Specdb::MsMs 343209 Specdb::MsMs 2361800 Specdb::MsMs 2361801 Specdb::MsMs 2361802 Specdb::MsMs 2601347 Specdb::MsMs 2601348 Specdb::MsMs 2601349 Specdb::NmrOneD 157290 Specdb::NmrOneD 157291 Specdb::NmrOneD 157292 Specdb::NmrOneD 157293 Specdb::NmrOneD 157294 Specdb::NmrOneD 157295 Specdb::NmrOneD 157296 Specdb::NmrOneD 157297 Specdb::NmrOneD 157298 Specdb::NmrOneD 157299 Specdb::NmrOneD 157300 Specdb::NmrOneD 157301 Specdb::NmrOneD 157302 Specdb::NmrOneD 157303 Specdb::NmrOneD 157304 Specdb::NmrOneD 157305 Specdb::NmrOneD 157306 Specdb::NmrOneD 157307 Specdb::NmrOneD 157308 Specdb::NmrOneD 157309 35032834 134254 129626609 FDB031396