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Showing Compound 4-hydroxybenzoic acid 4-O-sulphate (FDB031313)

Record Information
Version1.0
Creation date2015-12-17 22:30:46 UTC
Update date2025-11-19 03:03:35 UTC
Primary IDFDB031313
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-hydroxybenzoic acid 4-O-sulphate
Description4-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.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
4-Hydroxybenzoate-4-O-sulfateGenerator
4-Hydroxybenzoate-4-O-sulphateGenerator
4-Hydroxybenzoic acid-4-O-sulfuric acidGenerator
4-Hydroxybenzoic acid-4-O-sulphuric acidGenerator
4-(Sulfooxy)benzoateGenerator
4-(Sulphooxy)benzoateGenerator
4-(Sulphooxy)benzoic acidGenerator
4-Hydroxybenzoate 4-O-sulfateGenerator
4-Hydroxybenzoate 4-O-sulphateGenerator
4-Hydroxybenzoic acid 4-O-sulfuric acidGenerator
4-Hydroxybenzoic acid 4-O-sulphuric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.78 g/LALOGPS
logP-0.91ALOGPS
logP0.85ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability18.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H6O6S
IUPAC name4-(sulfooxy)benzoic acid
InChI IdentifierInChI=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)
InChI KeyRJTYSXVYCZAUHE-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
Average Molecular Weight218.184
Monoisotopic Molecular Weight217.988508614
Classification
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
Substituents
  • Phenylsulfate
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Foods
  • Cocoa and cocoa products

    • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    Physico-Chemical Properties
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    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
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MS4-hydroxybenzoic acid 4-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y0-3930000000-4cafa70d8f92aa8d2e7bSpectrum
    Predicted GC-MS4-hydroxybenzoic acid 4-O-sulphate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-8490000000-00dca0f4a33122436c6dSpectrum
    Predicted GC-MS4-hydroxybenzoic acid 4-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    Predicted GC-MS4-hydroxybenzoic acid 4-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014r-1890000000-21971529a937750ab6462021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0006-9200000000-4c031637db4f8f5af9d92021-09-20View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0290000000-22f965679e6ee4eec6fc2017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0960000000-ba412848c4ed4bb4f1032017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9100000000-90b89c265513a3aba1fd2017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0490000000-72571253054ef25480702017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00rl-3920000000-6fd9b49382c4a983a7f22017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-4d293a0ed6674e1822d92017-10-06View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-425b35e8af5f26b0cda92021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-0390000000-a7c5464a902a4f7299402021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-acb31aa2cbcfb141cf2c2021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-ff32c1b87d0a3d4d9ee22021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0910000000-1005ff47ab97345013f72021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdn-9400000000-17bc7a2fad3ce3238d662021-10-12View Spectrum
    NMRNot Available
    ChemSpider ID30778498
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound ID18690341
    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
    Food Biomarker OntologyNot Available
    VMH 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
    FoodReference
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content ReferenceNot Available