1.02016-01-06 21:32:23 UTC2018-01-25 19:56:17 UTCFDB031321Protocatechuic acid 4-O-sulphateProtocatechuic acid 4-o-sulphate, also known as 3-hsob, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Protocatechuic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). C7H6O7S234.18233.9834237073-hydroxy-4-(sulfooxy)benzoic acid3-hydroxy-4-(sulfooxy)benzoic acidOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1InChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)NGQYUDIZIPNWJV-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.PhenylsulfatesOrganic compoundsOrganic acids and derivativesOrganic sulfuric acids and derivativesArylsulfatesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsBenzoic acidsBenzoyl derivativesCarboxylic acidsHydrocarbon derivativesHydroxybenzoic acid derivativesMonocarboxylic acids and derivativesOrganic oxidesOrganooxygen compoundsPhenoxy compoundsSulfuric acid monoesters1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAromatic homomonocyclic compoundBenzenoidBenzoic acidBenzoic acid or derivativesBenzoylCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeHydroxybenzoic acidMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolPhenoxy compoundPhenylsulfateSulfate-esterSulfuric acid esterSulfuric acid monoesterlogp-0.74logs-1.89solubility3.04e+00 g/llogp1.2pka_strongest_acidic-2.7pka_strongest_basic-4.5iupac3-hydroxy-4-(sulfooxy)benzoic acidaverage_mass234.18mono_mass233.983423707smilesOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1formulaC7H6O7SinchiInChI=1S/C7H6O7S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)inchikeyNGQYUDIZIPNWJV-UHFFFAOYSA-Npolar_surface_area121.13refractivity47.27polarizability19.1rotatable_bond_count3acceptor_count6donor_count3physiological_charge-2formal_charge0Specdb::CMs5919Specdb::CMs148611Specdb::NmrOneD73192Specdb::NmrOneD73193Specdb::NmrOneD73194Specdb::NmrOneD73195Specdb::NmrOneD73196Specdb::NmrOneD73197Specdb::NmrOneD73198Specdb::NmrOneD73199Specdb::NmrOneD73200Specdb::NmrOneD73201Specdb::NmrOneD73202Specdb::NmrOneD73203Specdb::NmrOneD73204Specdb::NmrOneD73205Specdb::NmrOneD73206Specdb::NmrOneD73207Specdb::NmrOneD73208Specdb::NmrOneD73209Specdb::NmrOneD73210Specdb::NmrOneD73211Specdb::MsMs241144Specdb::MsMs241145Specdb::MsMs241146Specdb::MsMs243199Specdb::MsMs243200Specdb::MsMs243201Specdb::MsMs2284642Specdb::MsMs2284643Specdb::MsMs2284644Specdb::MsMs3080448Specdb::MsMs3080449Specdb::MsMs3080450