ChemFOnt: Showing chemical card for 2,4-Dinitrobenzenesulfonic acid (CFc000224995)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:59 UTC

Chemfont ID

CFc000224995

Molecule Identification

Common Name

2,4-Dinitrobenzenesulfonic acid

Definition

2,4-Dinitrobenzenesulfonic acid, also known as 2,4-dnbsa or DNBA, belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position. Based on a literature review a significant number of articles have been published on 2,4-Dinitrobenzenesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dinitrobenzene sulfonic acid	ChEBI
2,4-Dinitrobenzene sulphonic acid	ChEBI
2,4-Dinitrobenzene-1-sulfonic acid	ChEBI
2,4-Dinitrobenzene-1-sulphonic acid	ChEBI
2,4-Dinitrobenzenesulphonic acid	ChEBI
2,4-DNBSA	ChEBI
Dinitrobenzenesulfonic acid	ChEBI
DNBA	ChEBI
DNBS	ChEBI
DNBSA	ChEBI
2,4-Dinitrobenzene sulfonate	Generator
2,4-Dinitrobenzene sulphonate	Generator
2,4-Dinitrobenzene-1-sulfonate	Generator
2,4-Dinitrobenzene-1-sulphonate	Generator
2,4-Dinitrobenzenesulfonate	Generator
2,4-Dinitrobenzenesulphonate	Generator
Dinitrobenzenesulfonate	Generator
Dinitrobenzenesulphonate	Generator
Dinitrobenzenesulphonic acid	Generator
2,4-Dinitrobenzenesulfonic acid, sodium salt	HMDB
Sodium 2,4 dinitrobenzenesulfonate	HMDB

Chemical Formula

C₆H₄N₂O₇S

Average Molecular Weight

248.17

Monoisotopic Molecular Weight

247.973921651

IUPAC Name

2,4-dinitrobenzene-1-sulfonic acid

Traditional Name

dinitrobenzenesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)

InChI Key

OVOJUAKDTOOXRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

p-Nitrobenzenesulfonates

Alternative Parents

Substituents

P-nitrobenzenesulfonate
P-bromobenzenesulfonate
Arylsulfonic acid or derivatives
Nitrobenzene
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Nitroaromatic compound
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
C-nitro compound
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxoazanium
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:53070 )
arenesulfonic acid (CHEBI:53070 )

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	0.026 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	1.03	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	140.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.32 m³·mol⁻¹	ChemAxon
Polarizability	19.02 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

HMDB0245459

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6959

PDB ID

Not Available

ChEBI ID

53070

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Dinitrobenzenesulfonic acid (CFc000224995)

MOL for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

3D MOL for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

3D SDF for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

3D-SDF for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

PDB for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

3D PDB for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

SMILES for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

INCHI for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

Structure for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)

3D Structure for CFc000224995 (2,4-Dinitrobenzenesulfonic acid)