1.0 2019-10-15 22:55:53 UTC 2019-10-15 22:55:54 UTC FDB093660 5-(3',5'-Dihydroxyphenyl)-γ-valerolactone sulfate C11H12O7S 288.27 288.0303739 {3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid {3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid OC1=CC(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1 InChI=1S/C11H12O7S/c12-8-3-7(4-9-1-2-11(13)17-9)5-10(6-8)18-19(14,15)16/h3,5-6,9,12H,1-2,4H2,(H,14,15,16) CVGUPVHDNVLHLW-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 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 Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran logp -0.55 ALOGPS logs -2.53 ALOGPS solubility 8.55e-01 g/l ALOGPS logp 1.14 ChemAxon pka_strongest_acidic -2.1 ChemAxon pka_strongest_basic -6 ChemAxon iupac {3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 288.27 ChemAxon mono_mass 288.0303739 ChemAxon smiles OC1=CC(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1 ChemAxon formula C11H12O7S ChemAxon inchi InChI=1S/C11H12O7S/c12-8-3-7(4-9-1-2-11(13)17-9)5-10(6-8)18-19(14,15)16/h3,5-6,9,12H,1-2,4H2,(H,14,15,16) ChemAxon inchikey CVGUPVHDNVLHLW-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 63.3 ChemAxon polarizability 25.75 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 169270 Specdb::MsMs 3056480 Specdb::MsMs 3056481 Specdb::MsMs 3056482 Specdb::MsMs 3110927 Specdb::MsMs 3110928 Specdb::MsMs 3110929 Specdb::NmrOneD 73952 Specdb::NmrOneD 73953 Specdb::NmrOneD 73954 Specdb::NmrOneD 73955 Specdb::NmrOneD 73956 Specdb::NmrOneD 73957 Specdb::NmrOneD 73958 Specdb::NmrOneD 73959 Specdb::NmrOneD 73960 Specdb::NmrOneD 73961 Specdb::NmrOneD 73962 Specdb::NmrOneD 73963 Specdb::NmrOneD 73964 Specdb::NmrOneD 73965 Specdb::NmrOneD 73966 Specdb::NmrOneD 73967 Specdb::NmrOneD 73968 Specdb::NmrOneD 73969 Specdb::NmrOneD 73970 Specdb::NmrOneD 73971 FOBI:030505