1.0 2019-10-16 14:29:38 UTC 2019-10-16 14:29:38 UTC FDB093725 Hydroxytyrosol 4'-sulfate C8H10O6S 234.22 234.019809216 [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) VNPXBLBTQUFCHO-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 homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Organic oxides Phenoxy compounds Primary alcohols Sulfuric acid monoesters Tyrosols and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Primary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tyrosol derivative logp -1.19 ALOGPS logs -1.71 ALOGPS solubility 4.59e+00 g/l ALOGPS logp -0.91 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac [2-hydroxy-4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid ChemAxon average_mass 234.22 ChemAxon mono_mass 234.019809216 ChemAxon smiles OCCC1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C8H10O6S ChemAxon inchi InChI=1S/C8H10O6S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) ChemAxon inchikey VNPXBLBTQUFCHO-UHFFFAOYSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 51.58 ChemAxon polarizability 21.02 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 133120 Specdb::CMs 140854 Specdb::MsMs 3046831 Specdb::MsMs 3046832 Specdb::MsMs 3046833 Specdb::MsMs 3096571 Specdb::MsMs 3096572 Specdb::MsMs 3096573 Specdb::NmrOneD 75172 Specdb::NmrOneD 75173 Specdb::NmrOneD 75174 Specdb::NmrOneD 75175 Specdb::NmrOneD 75176 Specdb::NmrOneD 75177 Specdb::NmrOneD 75178 Specdb::NmrOneD 75179 Specdb::NmrOneD 75180 Specdb::NmrOneD 75181 Specdb::NmrOneD 75182 Specdb::NmrOneD 75183 Specdb::NmrOneD 75184 Specdb::NmrOneD 75185 Specdb::NmrOneD 75186 Specdb::NmrOneD 75187 Specdb::NmrOneD 75188 Specdb::NmrOneD 75189 Specdb::NmrOneD 75190 Specdb::NmrOneD 75191 FOBI:030586