ChemFOnt: Showing chemical card for 2-Methyl-pyrogallol-1-O-sulphate (CFc000338094)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:32:20 UTC

Chemfont ID

CFc000338094

Molecule Identification

Common Name

2-Methyl-pyrogallol-1-O-sulphate

Definition

2-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).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methoxyresorcinol monosulfate	ChEBI
2-Methylpyrogallol 1-O-sulfate	ChEBI
2-Methylpyrogallol 1-sulfate	ChEBI
2-Methylpyrogallol monosulfate	ChEBI
2-Methylpyrogallol sulfate	ChEBI
2-Methoxyresorcinol monosulfuric acid	Generator
2-Methoxyresorcinol monosulphate	Generator
2-Methoxyresorcinol monosulphuric acid	Generator
2-Methylpyrogallol 1-O-sulfuric acid	Generator
2-Methylpyrogallol 1-O-sulphate	Generator
2-Methylpyrogallol 1-O-sulphuric acid	Generator
2-Methylpyrogallol 1-sulfuric acid	Generator
2-Methylpyrogallol 1-sulphate	Generator
2-Methylpyrogallol 1-sulphuric acid	Generator
2-Methylpyrogallol monosulfuric acid	Generator
2-Methylpyrogallol monosulphate	Generator
2-Methylpyrogallol monosulphuric acid	Generator
2-Methylpyrogallol sulfuric acid	Generator
2-Methylpyrogallol sulphate	Generator
2-Methylpyrogallol sulphuric acid	Generator
Methylpyrogallol sulfuric acid 3	Generator
Methylpyrogallol sulphate 3	Generator
Methylpyrogallol sulphuric acid 3	Generator
2-Methyl-pyrogallol-1-O-sulfate	HMDB
2-Methyl-pyrogallol-1-O-sulfuric acid	HMDB
2-Methyl-pyrogallol-1-O-sulphuric acid	HMDB

Chemical Formula

C₇H₈O₆S

Average Molecular Weight

220.2

Monoisotopic Molecular Weight

220.004159152

IUPAC Name

(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

Traditional Name

(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=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 Key

ARLAWMCEVZUXEY-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Cocoa and cocoa product

Cocoa and cocoa products (FooDB: )

Coffee and coffee product

Coffee product

Coffee products (FooDB: )

Tea

Tea products (FooDB: )

Fat and oil

Olive oil (FooDB: )

Fruit

Fruits (FooDB: )

Vegetable

Vegetables (FooDB: )

Legumes (FooDB: )

Cereal and cereal product

Cereal product

Whole grain cereal products (FooDB: )

Nut

Nuts (FooDB: )

Beverage

Alcoholic beverage

Red wine (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.83 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	0.73	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.47 m³·mol⁻¹	ChemAxon
Polarizability	18.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240694

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031319

KNApSAcK ID

Not Available

Chemspider ID

58170417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122164840

PDB ID

Not Available

ChEBI ID

133548

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-pyrogallol-1-O-sulphate (CFc000338094)

MOL for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

3D MOL for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

3D SDF for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

3D-SDF for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

PDB for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

3D PDB for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

SMILES for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

INCHI for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

Structure for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)

3D Structure for CFc000338094 (2-Methyl-pyrogallol-1-O-sulphate)