ChemFOnt: Showing chemical card for 3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid (CFc000163368)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:09 UTC

Chemfont ID

CFc000163368

Molecule Identification

Common Name

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

Definition

3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on 3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₈H₇ClO₈S

Average Molecular Weight

298.65

Monoisotopic Molecular Weight

297.9550161

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(COS(O)(=O)=O)C(Cl)=C(O)C=C1O

InChI Identifier

InChI=1S/C8H7ClO8S/c9-7-3(2-17-18(14,15)16)6(8(12)13)4(10)1-5(7)11/h1,10-11H,2H2,(H,12,13)(H,14,15,16)

InChI Key

YKOUSGYFUGTYPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Halobenzoic acid
3-halobenzoic acid
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Benzoic acid
Resorcinol
4-chlorophenol
2-chlorophenol
2-halophenol
4-halophenol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Chlorobenzene
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Aryl halide
Aryl chloride
Vinylogous acid
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen 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	2.9 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	1.57	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.89 m³·mol⁻¹	ChemAxon
Polarizability	24.03 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

HMDB0182960

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 3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid (CFc000163368)

MOL for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

3D MOL for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

3D SDF for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

3D-SDF for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

PDB for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

3D PDB for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

SMILES for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

INCHI for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

Structure for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)

3D Structure for CFc000163368 (3-chloro-4,6-dihydroxy-2-[(sulfooxy)methyl]benzoic acid)