1.02015-12-17 22:30:46 UTC2018-01-25 19:56:14 UTCFDB0313134-hydroxybenzoic acid 4-O-sulphate4-hydroxybenzoic acid 4-o-sulphate, also known as 4-sulfooxybenzoic acid, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-hydroxybenzoic acid 4-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-hydroxybenzoic acid 4-o-sulphate can be found primarily in urine. C7H6O6S218.184217.9885086144-(sulfooxy)benzoic acid4-(sulfooxy)benzoic acidOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)RJTYSXVYCZAUHE-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 compoundsBenzoic acidsBenzoyl derivativesCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOrganooxygen compoundsPhenoxy compoundsSulfuric acid monoestersAromatic homomonocyclic compoundBenzenoidBenzoic acidBenzoic acid or derivativesBenzoylCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenoxy compoundPhenylsulfateSulfate-esterSulfuric acid esterSulfuric acid monoesterlogp-0.91logs-1.89solubility2.78e+00 g/llogp0.85pka_strongest_acidic-2.6iupac4-(sulfooxy)benzoic acidaverage_mass218.184mono_mass217.988508614smilesOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1formulaC7H6O6SinchiInChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)inchikeyRJTYSXVYCZAUHE-UHFFFAOYSA-Npolar_surface_area100.9refractivity45.29polarizability18.27rotatable_bond_count3acceptor_count5donor_count2physiological_charge-2formal_charge0Specdb::CMs36897Specdb::CMs47977Specdb::CMs137211Specdb::CMs144945Specdb::NmrOneD55082Specdb::NmrOneD55083Specdb::NmrOneD55084Specdb::NmrOneD55085Specdb::NmrOneD55086Specdb::NmrOneD55087Specdb::NmrOneD55088Specdb::NmrOneD55089Specdb::NmrOneD55090Specdb::NmrOneD55091Specdb::NmrOneD55092Specdb::NmrOneD55093Specdb::NmrOneD55094Specdb::NmrOneD55095Specdb::NmrOneD55096Specdb::NmrOneD55097Specdb::NmrOneD55098Specdb::NmrOneD55099Specdb::NmrOneD55100Specdb::NmrOneD55101Specdb::MsMs917845Specdb::MsMs917846Specdb::MsMs917847Specdb::MsMs966895Specdb::MsMs966896Specdb::MsMs966897Specdb::MsMs2229006Specdb::MsMs2230458Specdb::MsMs3224128Specdb::MsMs3224129Specdb::MsMs3224130Specdb::MsMs3224131Specdb::MsMs3224132Specdb::MsMs3224133