ChemFOnt: Showing chemical card for 5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid (CFc000231157)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:17 UTC

Chemfont ID

CFc000231157

Molecule Identification

Common Name

5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid

Definition

DSBA belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring. Based on a literature review a significant number of articles have been published on DSBA.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoate	Generator
5-[(Aminooxy)sulphonyl]-2,4-dichlorobenzoate	Generator
5-[(Aminooxy)sulphonyl]-2,4-dichlorobenzoic acid	Generator

Chemical Formula

C₇H₅Cl₂NO₅S

Average Molecular Weight

286.08

Monoisotopic Molecular Weight

284.9265488

IUPAC Name

5-[(aminooxy)sulfonyl]-2,4-dichlorobenzoic acid

Traditional Name

5-(aminooxysulfonyl)-2,4-dichlorobenzoic acid

CAS Registry Number

Not Available

SMILES

NOS(=O)(=O)C1=C(Cl)C=C(Cl)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C7H5Cl2NO5S/c8-4-2-5(9)6(16(13,14)15-10)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)

InChI Key

DHUYKLYJBKXDBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Dichlorobenzoic acids

Alternative Parents

Substituents

2,4-dichlorobenzoic acid
Benzenesulfonate
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid
4-halobenzoic acid
2-halobenzoic acid
Halobenzoic acid or derivatives
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Benzoyl
1,3-dichlorobenzene
1-carboxy-2-haloaromatic compound
Chlorobenzene
Halobenzene
Aryl halide
Aryl chloride
Vinylogous halide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
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	0.19 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	1.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.62 m³·mol⁻¹	ChemAxon
Polarizability	23.07 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

HMDB0251625

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00004225

Chemspider ID

21513720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

29924549

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid (CFc000231157)

MOL for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

3D MOL for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

3D SDF for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

3D-SDF for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

PDB for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

3D PDB for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

SMILES for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

INCHI for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

Structure for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)

3D Structure for CFc000231157 (5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid)