Record Information
Version1.0
Creation date2019-10-16 14:36:31 UTC
Update date2019-10-16 14:36:31 UTC
Primary IDFDB093744
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameO-Coumaric acid sulfate
DescriptionO-Coumaric acid sulfate, also known as O-coumarate sulfate, belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. O-Coumaric acid sulfate is an extremely strong acidic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
O-Coumarate sulfateGenerator
O-Coumarate sulphateGenerator
O-Coumaric acid sulfuric acidGenerator
O-Coumaric acid sulphuric acidGenerator
3-[2-(Sulfooxy)phenyl]prop-2-enoateGenerator
3-[2-(Sulphooxy)phenyl]prop-2-enoateGenerator
3-[2-(Sulphooxy)phenyl]prop-2-enoic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP-0.47ALOGPS
logP1.36ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.03 m³·mol⁻¹ChemAxon
Polarizability21.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H8O6S
IUPAC name3-[2-(sulfooxy)phenyl]prop-2-enoic acid
InChI IdentifierInChI=1S/C9H8O6S/c10-9(11)6-5-7-3-1-2-4-8(7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)
InChI KeyBTRJLVGUHCECAH-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C=CC1=CC=CC=C1OS(O)(=O)=O
Average Molecular Weight244.22
Monoisotopic Molecular Weight244.004159152
Classification
Description belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid
  • Phenylsulfate
  • Arylsulfate
  • Styrene
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products
  • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    Physico-Chemical Properties - Experimental
    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
    SpectraNot Available
    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
    Food Biomarker OntologyFOBI:030389
    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 Reference