1.0 2016-09-30 22:46:28 UTC 2020-04-22 15:08:20 UTC BMDB0001474 BMDB01474 3,4-Dihydroxyphenylglycol O-sulfate 3,4-Dihydroxyphenylglycol O-sulfuric acid 3,4-Dihydroxyphenylglycol O-sulphate 3,4-Dihydroxyphenylglycol O-sulphuric acid 3,4-Dihydroxyphenylethylene glycol sulfate 3,4-Dihydroxyphenylethylene glycol sulphate [4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonate [4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonate [4-(1,2-Dihydroxyethyl)-2-hydroxyphenyl]oxidanesulphonic acid C8H10O7S 250.226 250.014723364 [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid 3415-68-7 OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14) MFYFKAXYRXODPL-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. Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aromatic alcohols Hydrocarbon derivatives Organic oxides Phenoxy compounds Primary alcohols Secondary alcohols Sulfuric acid monoesters 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic alcohol Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenoxy compound Phenylsulfate Primary alcohol Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aromatic homomonocyclic compounds Solid logp -1.56 ALOGPS logs -1.60 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3 ChemAxon iupac [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl]oxidanesulfonic acid ChemAxon average_mass 250.226 ChemAxon mono_mass 250.014723364 ChemAxon smiles OCC(O)C1=CC(O)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C8H10O7S ChemAxon inchi InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14) ChemAxon inchikey MFYFKAXYRXODPL-UHFFFAOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 52.79 ChemAxon polarizability 21.88 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 21353 Specdb::CMs 38086 Specdb::CMs 168064 Specdb::MsMs 313501 Specdb::MsMs 313502 Specdb::MsMs 313503 Specdb::MsMs 359008 Specdb::MsMs 359009 Specdb::MsMs 359010 Specdb::MsMs 3054113 Specdb::MsMs 3054114 Specdb::MsMs 3054115 Specdb::MsMs 3116982 Specdb::MsMs 3116983 Specdb::MsMs 3116984 Specdb::NmrOneD 96218 Specdb::NmrOneD 96219 Specdb::NmrOneD 96220 Specdb::NmrOneD 96221 Specdb::NmrOneD 96222 Specdb::NmrOneD 96223 Specdb::NmrOneD 96224 Specdb::NmrOneD 96225 Specdb::NmrOneD 96226 Specdb::NmrOneD 96227 Specdb::NmrOneD 96228 Specdb::NmrOneD 96229 Specdb::NmrOneD 96230 Specdb::NmrOneD 96231 Specdb::NmrOneD 96232 Specdb::NmrOneD 96233 Specdb::NmrOneD 96234 Specdb::NmrOneD 96235 Specdb::NmrOneD 96236 Specdb::NmrOneD 96237 FDB022644 17216128 166465 22833570