ChemFOnt: Showing chemical card for 2,3,4-Trinitrobenzene-1-sulfonic acid (CFc000225675)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:16 UTC

Chemfont ID

CFc000225675

Molecule Identification

Common Name

2,3,4-Trinitrobenzene-1-sulfonic acid

Definition

2,3,4-Trinitrobenzene-1-sulfonic acid 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 very few articles have been published on 2,3,4-Trinitrobenzene-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,4-Trinitrobenzene-1-sulfonate	Generator
2,3,4-Trinitrobenzene-1-sulphonate	Generator
2,3,4-Trinitrobenzene-1-sulphonic acid	Generator

Chemical Formula

C₆H₃N₃O₉S

Average Molecular Weight

293.16

Monoisotopic Molecular Weight

292.958999863

IUPAC Name

2,3,4-trinitrobenzene-1-sulfonic acid

Traditional Name

2,3,4-trinitrobenzenesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H3N3O9S/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13/h1-2H,(H,16,17,18)

InChI Key

LIEVTTYXDCZXRG-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
C-nitro compound
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic salt
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organic cation
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	0.061 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	0.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	183.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.64 m³·mol⁻¹	ChemAxon
Polarizability	21.4 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

HMDB0246139

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10606362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19777023

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3,4-Trinitrobenzene-1-sulfonic acid (CFc000225675)

MOL for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

3D MOL for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

3D SDF for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

3D-SDF for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

PDB for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

3D PDB for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

SMILES for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

INCHI for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

Structure for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)

3D Structure for CFc000225675 (2,3,4-Trinitrobenzene-1-sulfonic acid)