ChemFOnt: Showing chemical card for 3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid (CFc000147095)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:06 UTC

Chemfont ID

CFc000147095

Molecule Identification

Common Name

3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid

Definition

3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on 3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoate	Generator
3,5-Dichloro-4-hydroxy-2-methoxy-6-[(sulphooxy)methyl]benzoate	Generator
3,5-Dichloro-4-hydroxy-2-methoxy-6-[(sulphooxy)methyl]benzoic acid	Generator

Chemical Formula

C₉H₈Cl₂O₈S

Average Molecular Weight

347.12

Monoisotopic Molecular Weight

345.9316938

IUPAC Name

3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid

Traditional Name

3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(O)=C(Cl)C(COS(O)(=O)=O)=C1C(O)=O

InChI Identifier

InChI=1S/C9H8Cl2O8S/c1-18-8-4(9(13)14)3(2-19-20(15,16)17)5(10)7(12)6(8)11/h12H,2H2,1H3,(H,13,14)(H,15,16,17)

InChI Key

XNMSRVBRWMZKMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

3,5-dichlorobenzoic acid
O-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-halobenzoic acid
Halobenzoic acid
Benzoic acid
Phenoxy compound
1,3-dichlorobenzene
Methoxybenzene
2-halophenol
Phenol ether
Anisole
Benzoyl
2-chlorophenol
Halobenzene
Phenol
Alkyl aryl ether
Chlorobenzene
Aryl halide
Alkyl sulfate
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Aryl chloride
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organohalogen compound
Organochloride
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	0.56 g/L	ALOGPS
logP	0.61	ALOGPS
logP	1.67	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.18 m³·mol⁻¹	ChemAxon
Polarizability	28.28 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

HMDB0166687

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 3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid (CFc000147095)

MOL for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

3D MOL for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

3D SDF for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

3D-SDF for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

PDB for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

3D PDB for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

SMILES for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

INCHI for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

Structure for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)

3D Structure for CFc000147095 (3,5-dichloro-4-hydroxy-2-methoxy-6-[(sulfooxy)methyl]benzoic acid)