Np mrd loader

Record Information
Version2.0
Created at2024-09-09 23:30:19 UTC
Updated at2024-09-09 23:30:19 UTC
NP-MRD IDNP0334399
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Methyl-pyrogallol-3-O-sulphate
Description 1-Methyl-pyrogallol-3-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
1-Methyl-pyrogallol-3-O-sulfateGenerator
1-Methyl-pyrogallol-3-O-sulfuric acidGenerator
1-Methyl-pyrogallol-3-O-sulphuric acidGenerator
Chemical FormulaC7H8O6S
Average Mass220.2000 Da
Monoisotopic Mass220.00416 Da
IUPAC Name(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid
Traditional Name(2-hydroxy-3-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C7H8O6S/c1-12-5-3-2-4-6(7(5)8)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyNTXOJWKIHIOUQN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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
  • 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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.61ALOGPS
logP1.38ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability18.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240391
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031318
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122397221
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available