1.0 2019-10-15 22:54:26 UTC 2019-10-15 22:54:26 UTC FDB093655 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate C11H12O7S 288.27 288.0303739 {2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid {2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid OC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1 InChI=1S/C11H12O7S/c12-9-6-7(5-8-2-4-11(13)17-8)1-3-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) WAXYAOJFDCCESK-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 Oxolanes Phenoxy compounds Sulfuric acid monoesters 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 Oxolane Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.45 ALOGPS logs -2.53 ALOGPS solubility 8.42e-01 g/l ALOGPS logp 1.79 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac {2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 288.27 ChemAxon mono_mass 288.0303739 ChemAxon smiles OC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1 ChemAxon formula C11H12O7S ChemAxon inchi InChI=1S/C11H12O7S/c12-9-6-7(5-8-2-4-11(13)17-8)1-3-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) ChemAxon inchikey WAXYAOJFDCCESK-UHFFFAOYSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 63.3 ChemAxon polarizability 26.06 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 135280 Specdb::CMs 143014 Specdb::MsMs 3036269 Specdb::MsMs 3036270 Specdb::MsMs 3036271 Specdb::MsMs 3104111 Specdb::MsMs 3104112 Specdb::MsMs 3104113 Specdb::NmrOneD 73932 Specdb::NmrOneD 73933 Specdb::NmrOneD 73934 Specdb::NmrOneD 73935 Specdb::NmrOneD 73936 Specdb::NmrOneD 73937 Specdb::NmrOneD 73938 Specdb::NmrOneD 73939 Specdb::NmrOneD 73940 Specdb::NmrOneD 73941 Specdb::NmrOneD 73942 Specdb::NmrOneD 73943 Specdb::NmrOneD 73944 Specdb::NmrOneD 73945 Specdb::NmrOneD 73946 Specdb::NmrOneD 73947 Specdb::NmrOneD 73948 Specdb::NmrOneD 73949 Specdb::NmrOneD 73950 Specdb::NmrOneD 73951 FOBI:08664