1.0 2019-10-16 14:29:32 UTC 2019-10-16 14:29:32 UTC FDB093723 Hydroxytyrosol 3'-sulfate C8H10O6S 234.22 234.019809216 [2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid [2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) BZTHVCCNFBAISK-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 Hydrocarbon derivatives Organic oxides Phenoxy compounds Primary alcohols Sulfuric acid monoesters Tyrosols 1-hydroxy-2-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 Tyrosol derivative logp -1.21 ALOGPS logs -1.69 ALOGPS solubility 4.78e+00 g/l ALOGPS logp -0.91 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac [2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid ChemAxon average_mass 234.22 ChemAxon mono_mass 234.019809216 ChemAxon smiles OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1 ChemAxon formula C8H10O6S ChemAxon inchi InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13) ChemAxon inchikey BZTHVCCNFBAISK-UHFFFAOYSA-N ChemAxon polar_surface_area 104.06 ChemAxon refractivity 51.58 ChemAxon polarizability 20.84 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 161279 Specdb::MsMs 2804892 Specdb::MsMs 2804893 Specdb::MsMs 2804894 Specdb::MsMs 2874338 Specdb::MsMs 2874339 Specdb::MsMs 2874340 Specdb::NmrOneD 75132 Specdb::NmrOneD 75133 Specdb::NmrOneD 75134 Specdb::NmrOneD 75135 Specdb::NmrOneD 75136 Specdb::NmrOneD 75137 Specdb::NmrOneD 75138 Specdb::NmrOneD 75139 Specdb::NmrOneD 75140 Specdb::NmrOneD 75141 Specdb::NmrOneD 75142 Specdb::NmrOneD 75143 Specdb::NmrOneD 75144 Specdb::NmrOneD 75145 Specdb::NmrOneD 75146 Specdb::NmrOneD 75147 Specdb::NmrOneD 75148 Specdb::NmrOneD 75149 Specdb::NmrOneD 75150 Specdb::NmrOneD 75151 FOBI:030585