ChemFOnt: Showing chemical card for 2,4-Dinitrofluorobenzene Sulfonic Acid (CFc000224997)

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

CFc000224997

Molecule Identification

Common Name

2,4-Dinitrofluorobenzene Sulfonic Acid

Definition

2,4-Dinitrofluorobenzene Sulfonic Acid, also known as DNBS, 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-Dinitrofluorobenzene Sulfonic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dinitrofluorobenzene sulfonate	Generator
2,4-Dinitrofluorobenzene sulphonate	Generator
2,4-Dinitrofluorobenzene sulphonic acid	Generator
DNBS	HMDB

Chemical Formula

C₆H₃FN₂O₇S

Average Molecular Weight

266.16

Monoisotopic Molecular Weight

265.964499782

IUPAC Name

2,4-dinitrobenzene-1-sulfonoperoxoyl fluoride

Traditional Name

2,4-dinitrobenzenesulfonoperoxoyl fluoride

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=CC(=C(C=C1)S(=O)(=O)OF)[N+]([O-])=O

InChI Identifier

InChI=1S/C6H3FN2O7S/c7-16-17(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H

InChI Key

PGTKZDGTYHMWNK-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
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
Organic nitrogen compound
Organic oxygen compound
Organic salt
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	0.0055 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.66	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	16.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	129.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	19.09 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

HMDB0245461

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2299511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035215

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Dinitrofluorobenzene Sulfonic Acid (CFc000224997)

MOL for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

3D MOL for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

3D SDF for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

3D-SDF for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

PDB for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

3D PDB for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

SMILES for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

INCHI for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

Structure for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)

3D Structure for CFc000224997 (2,4-Dinitrofluorobenzene Sulfonic Acid)