ChemFOnt: Showing chemical card for 3,5-Dichloro-2-hydroxybenzenesulfonic acid (CFc000225585)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:06 UTC

Chemfont ID

CFc000225585

Molecule Identification

Common Name

3,5-Dichloro-2-hydroxybenzenesulfonic acid

Definition

3,5-Dichloro-2-hydroxybenzenesulfonic acid, also known as 2-hydroxy-3,5-dichlorobenzenesulfonate or HDCBS, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. Based on a literature review very few articles have been published on 3,5-Dichloro-2-hydroxybenzenesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dichloro-2-hydroxybenzenesulfonate	Generator
3,5-Dichloro-2-hydroxybenzenesulphonate	Generator
3,5-Dichloro-2-hydroxybenzenesulphonic acid	Generator
2-Hydroxy-3,5-dichlorobenzenesulfonate	HMDB
3,5-Dichloro-2-hydroxybenzenesulfonic acid, monosodium salt	HMDB
HDCBS	HMDB
Sodium 2-hydroxy-3,5-dichlorobenzenesulfonate	HMDB

Chemical Formula

C₆H₄Cl₂O₄S

Average Molecular Weight

243.05

Monoisotopic Molecular Weight

241.9207352

IUPAC Name

3,5-dichloro-2-hydroxybenzene-1-sulfonic acid

Traditional Name

3,5-dichloro-2-hydroxybenzenesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(Cl)C=C(Cl)C=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)

InChI Key

LWKJNIMGNUTZOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Benzenesulfonyl group
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1,3-dichlorobenzene
4-halophenol
4-chlorophenol
2-halophenol
2-chlorophenol
Chlorobenzene
Halobenzene
Phenol
Aryl chloride
Aryl halide
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organohalogen compound
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	0.36	ALOGPS
logP	2.71	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.27 m³·mol⁻¹	ChemAxon
Polarizability	19.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246049

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152819

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-2-hydroxybenzenesulfonic acid (CFc000225585)

MOL for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

3D MOL for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

3D SDF for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

3D-SDF for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

PDB for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

3D PDB for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

SMILES for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

INCHI for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

Structure for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)

3D Structure for CFc000225585 (3,5-Dichloro-2-hydroxybenzenesulfonic acid)