ChemFOnt: Showing chemical card for Ethyl gallate 4-sulfate (CFc000147256)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:23 UTC

Chemfont ID

CFc000147256

Molecule Identification

Common Name

Ethyl gallate 4-sulfate

Definition

Ethyl gallate 4-sulfate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Ethyl gallate 4-sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl gallate 4-sulphate	Generator
Ethyl gallic acid 4-sulfuric acid	Generator
Ethyl gallic acid 4-sulphuric acid	Generator
[4-(Ethoxycarbonyl)-2,6-dihydroxyphenyl]oxidanesulfonate	Generator
[4-(Ethoxycarbonyl)-2,6-dihydroxyphenyl]oxidanesulphonate	Generator
[4-(Ethoxycarbonyl)-2,6-dihydroxyphenyl]oxidanesulphonic acid	Generator
Ethyl gallate 4-sulfate	HMDB
Ethyl gallate monosulfate	HMDB
Ethyl gallate monosulphate	HMDB
Ethyl gallate sulfate	HMDB
Ethyl gallate sulphate	HMDB
Ethylgallate 4-sulfate	HMDB
Ethylgallate 4-sulphate	HMDB
Ethylgallate monosulfate	HMDB
Ethylgallate monosulphate	HMDB
Ethylgallate sulfate	HMDB
Ethylgallate sulphate	HMDB

Chemical Formula

C₉H₁₀O₈S

Average Molecular Weight

278.23

Monoisotopic Molecular Weight

278.009638456

IUPAC Name

[4-(ethoxycarbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

Traditional Name

[4-(ethoxycarbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

CCOC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C9H10O8S/c1-2-16-9(12)5-3-6(10)8(7(11)4-5)17-18(13,14)15/h3-4,10-11H,2H2,1H3,(H,13,14,15)

InChI Key

MCMHLNUFWOHPQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
M-hydroxybenzoic acid ester
Phenylsulfate
Benzoate ester
Arylsulfate
Benzoyl
Phenoxy compound
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0166848)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.89 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	2.25	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.77 m³·mol⁻¹	ChemAxon
Polarizability	24.22 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

HMDB0166848

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093709

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethyl gallate 4-sulfate (CFc000147256)

MOL for CFc000147256 (Ethyl gallate 4-sulfate)

3D MOL for CFc000147256 (Ethyl gallate 4-sulfate)

3D SDF for CFc000147256 (Ethyl gallate 4-sulfate)

3D-SDF for CFc000147256 (Ethyl gallate 4-sulfate)

PDB for CFc000147256 (Ethyl gallate 4-sulfate)

3D PDB for CFc000147256 (Ethyl gallate 4-sulfate)

SMILES for CFc000147256 (Ethyl gallate 4-sulfate)

INCHI for CFc000147256 (Ethyl gallate 4-sulfate)

Structure for CFc000147256 (Ethyl gallate 4-sulfate)

3D Structure for CFc000147256 (Ethyl gallate 4-sulfate)