1.0 2019-10-15 22:55:16 UTC 2025-11-19 03:06:43 UTC FDB093659 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 4'-sulfate C11H12O8S 304.273 304.02528805 {2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid {2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid OC1=CC(CC2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17) NPIMUIQBYBJSBB-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Resorcinols Sulfuric acid monoesters Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-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 Resorcinol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran logp -0.39 ALOGPS logs -2.10 ALOGPS solubility 2.41e+00 g/l ALOGPS logp 2.14 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac {2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 304.273 ChemAxon mono_mass 304.02528805 ChemAxon smiles OC1=CC(CC2CCC(=O)O2)=CC(O)=C1OS(O)(=O)=O ChemAxon formula C11H12O8S ChemAxon inchi InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17) ChemAxon inchikey NPIMUIQBYBJSBB-UHFFFAOYSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 65.28 ChemAxon polarizability 27.1 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36454 Specdb::CMs 47981 Specdb::CMs 131524 Specdb::CMs 139258 Specdb::NmrOneD 55162 Specdb::NmrOneD 55163 Specdb::NmrOneD 55164 Specdb::NmrOneD 55165 Specdb::NmrOneD 55166 Specdb::NmrOneD 55167 Specdb::NmrOneD 55168 Specdb::NmrOneD 55169 Specdb::NmrOneD 55170 Specdb::NmrOneD 55171 Specdb::NmrOneD 55172 Specdb::NmrOneD 55173 Specdb::NmrOneD 55174 Specdb::NmrOneD 55175 Specdb::NmrOneD 55176 Specdb::NmrOneD 55177 Specdb::NmrOneD 55178 Specdb::NmrOneD 55179 Specdb::NmrOneD 55180 Specdb::NmrOneD 55181 Specdb::MsMs 913042 Specdb::MsMs 913043 Specdb::MsMs 913044 Specdb::MsMs 960898 Specdb::MsMs 960899 Specdb::MsMs 960900 HMDB0059987 FOBI:030510