ChemFOnt: Showing chemical card for 2,4,6-Trinitrobenzenesulfonic acid (CFc000225228)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:25 UTC

Chemfont ID

CFc000225228

Molecule Identification

Common Name

2,4,6-Trinitrobenzenesulfonic acid

Definition

2,4,6-trinitrobenzenesulfonic acid, also known as picryl sulfonic acid or picryl sulphonate, 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 2,4,6-trinitrobenzenesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,6-Trinitrobenzene-1-sulfonic acid	ChEBI
Picryl sulfonic acid	ChEBI
Picrylsulfonic acid	ChEBI
TNBS	ChEBI
Trinitrobenzenesulfonic acid	ChEBI
2,4,6-Trinitrobenzene-1-sulfonate	Generator
2,4,6-Trinitrobenzene-1-sulphonate	Generator
2,4,6-Trinitrobenzene-1-sulphonic acid	Generator
Picryl sulfonate	Generator
Picryl sulphonate	Generator
Picryl sulphonic acid	Generator
Picrylsulfonate	Generator
Picrylsulphonate	Generator
Picrylsulphonic acid	Generator
Trinitrobenzenesulfonate	Generator
Trinitrobenzenesulphonate	Generator
Trinitrobenzenesulphonic acid	Generator
2,4,6-Trinitrobenzenesulfonate	Generator
2,4,6-Trinitrobenzenesulphonate	Generator
2,4,6-Trinitrobenzenesulphonic acid	Generator
2,4,6-Trinitrobenzene sulfonate	MeSH
Sulfonate, trinitrobenzene	MeSH
Trinitrobenzene sulfonate	MeSH
Trinitrobenzenesulfonic acid, sodium salt	MeSH

Chemical Formula

C₆H₃N₃O₉S

Average Molecular Weight

293.16

Monoisotopic Molecular Weight

292.958999863

IUPAC Name

2,4,6-trinitrobenzene-1-sulfonic acid

Traditional Name

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)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)

InChI Key

NHJVRSWLHSJWIN-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
Nitroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:53063 )
arenesulfonic acid (CHEBI:53063 )
a small molecule (CPD-12153 )

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	0.049 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	0.97	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-3.5	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	21.19 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

HMDB0245692

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2,4,6-Trinitrobenzenesulfonic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

53063

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,6-Trinitrobenzenesulfonic acid (CFc000225228)

MOL for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

3D MOL for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

3D SDF for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

3D-SDF for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

PDB for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

3D PDB for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

SMILES for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

INCHI for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

Structure for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)

3D Structure for CFc000225228 (2,4,6-Trinitrobenzenesulfonic acid)