ChemFOnt: Showing chemical card for 2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid (CFc000157715)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:31 UTC

Chemfont ID

CFc000157715

Molecule Identification

Common Name

2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid

Definition

2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4-Trihydroxy-6-[(sulfooxy)methyl]benzoate	Generator
2,3,4-Trihydroxy-6-[(sulphooxy)methyl]benzoate	Generator
2,3,4-Trihydroxy-6-[(sulphooxy)methyl]benzoic acid	Generator

Chemical Formula

C₈H₈O₉S

Average Molecular Weight

280.2

Monoisotopic Molecular Weight

279.988903012

IUPAC Name

2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid

Traditional Name

2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C(O)=C(O)C=C1COS(O)(=O)=O

InChI Identifier

InChI=1S/C8H8O9S/c9-4-1-3(2-17-18(14,15)16)5(8(12)13)7(11)6(4)10/h1,9-11H,2H2,(H,12,13)(H,14,15,16)

InChI Key

PLBXGIATAUSCRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Pyrogallol derivative
Benzoic acid
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous acid
Organic sulfuric acid or derivatives
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.51 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	0.66	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.06 m³·mol⁻¹	ChemAxon
Polarizability	23.01 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

HMDB0177307

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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 2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid (CFc000157715)

MOL for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

3D MOL for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

3D SDF for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

3D-SDF for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

PDB for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

3D PDB for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

SMILES for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

INCHI for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

Structure for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)

3D Structure for CFc000157715 (2,3,4-trihydroxy-6-[(sulfooxy)methyl]benzoic acid)