Record Information
Creation date2016-01-06 21:32:23 UTC
Update date2018-01-25 19:56:17 UTC
Primary IDFDB031321
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameProtocatechuic acid 4-O-sulphate
DescriptionProtocatechuic 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).
CAS NumberNot Available
Protocatechuate 4-O-sulfateGenerator
Protocatechuate 4-O-sulphateGenerator
Protocatechuic acid 4-O-sulfuric acidGenerator
Protocatechuic acid 4-O-sulphuric acidGenerator
3-Hydroxy-sulfonyloxybenzoic acidMeSH
3-Hydroxy-4-(sulfooxy)benzoic acidHMDB
Protocatechuic acid sulfateHMDB
Protocatechuic acid sulphateHMDB
3,4-DHBA sulfateHMDB
3,4-DHBA sulphateHMDB
Predicted Properties
Water Solubility3.04 g/LALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability19.1 ųChemAxon
Number of Rings1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H6O7S
IUPAC name3-hydroxy-4-(sulfooxy)benzoic acid
InChI IdentifierInChI=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)
Isomeric SMILESOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C=C1
Average Molecular Weight234.18
Monoisotopic Molecular Weight233.983423707
Description belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
  • Phenylsulfate
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectrum TypeDescriptionSplash Key
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
MSDSNot Available
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference