Record Information
Version1.0
Creation date2016-01-06 21:24:35 UTC
Update date2018-01-25 19:56:17 UTC
Primary IDFDB031319
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-pyrogallol-1-O-sulphate
Description2-methyl-pyrogallol-1-o-sulphate, also known as 2-methoxyresorcinol monosulfate or 2-methylpyrogallol monosulfuric 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. 2-methyl-pyrogallol-1-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-Methoxyresorcinol monosulfateChEBI
2-Methylpyrogallol 1-O-sulfateChEBI
2-Methylpyrogallol 1-sulfateChEBI
2-Methylpyrogallol monosulfateChEBI
2-Methylpyrogallol sulfateChEBI
2-Methoxyresorcinol monosulfuric acidGenerator
2-Methoxyresorcinol monosulphateGenerator
2-Methoxyresorcinol monosulphuric acidGenerator
2-Methylpyrogallol 1-O-sulfuric acidGenerator
2-Methylpyrogallol 1-O-sulphateGenerator
2-Methylpyrogallol 1-O-sulphuric acidGenerator
2-Methylpyrogallol 1-sulfuric acidGenerator
2-Methylpyrogallol 1-sulphateGenerator
2-Methylpyrogallol 1-sulphuric acidGenerator
2-Methylpyrogallol monosulfuric acidGenerator
2-Methylpyrogallol monosulphateGenerator
2-Methylpyrogallol monosulphuric acidGenerator
2-Methylpyrogallol sulfuric acidGenerator
2-Methylpyrogallol sulphateGenerator
2-Methylpyrogallol sulphuric acidGenerator
2-Methyl-pyrogallol-1-O-sulfateGenerator
2-Methyl-pyrogallol-1-O-sulfuric acidGenerator
2-Methyl-pyrogallol-1-O-sulphuric acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility4.83 g/LALOGPS
logP-0.67ALOGPS
logP0.73ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability18.67 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8O6S
IUPAC name(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyARLAWMCEVZUXEY-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OS(O)(=O)=O)C=CC=C1O
Average Molecular Weight220.2
Monoisotopic Molecular Weight220.004159152
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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-6376cab9627754003c6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-2970000000-382b2059116434d92336View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nu-9100000000-7473b2e637c8df14fdafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-adcee8e5ec28a1215fd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ri-2940000000-2b3895cfceba5e8d0a84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-7900000000-7639424d4332ca359e06View in MoNA
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
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