ChemFOnt: Showing chemical card for Dinitrostilbenedisulfonic acid (CFc000224032)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:10 UTC

Chemfont ID

CFc000224032

Molecule Identification

Common Name

Dinitrostilbenedisulfonic acid

Definition

4,4'-dinitrostilbene-2,2'-disulfonic acid, also known as 2,2'-ethene-1,2-diylbis(5-nitrobenzenesulfonate) or 4,4'-dinitro-2,2'-stilbenedisulfonate, belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review very few articles have been published on 4,4'-dinitrostilbene-2,2'-disulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-(1,2-Ethenediyl)bis(5-nitrobenzenesulfonic acid)	ChEBI
2,2'-Ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)	ChEBI
4,4'-Dinitro-2,2'-stilbenedisulfonic acid	ChEBI
Dinitrostilbenedisulfonic acid	ChEBI
DNDS	ChEBI
2,2'-(1,2-Ethenediyl)bis(5-nitrobenzenesulfonate)	Generator
2,2'-(1,2-Ethenediyl)bis(5-nitrobenzenesulphonate)	Generator
2,2'-(1,2-Ethenediyl)bis(5-nitrobenzenesulphonic acid)	Generator
2,2'-Ethene-1,2-diylbis(5-nitrobenzenesulfonate)	Generator
2,2'-Ethene-1,2-diylbis(5-nitrobenzenesulphonate)	Generator
2,2'-Ethene-1,2-diylbis(5-nitrobenzenesulphonic acid)	Generator
4,4'-Dinitro-2,2'-stilbenedisulfonate	Generator
4,4'-Dinitro-2,2'-stilbenedisulphonate	Generator
4,4'-Dinitro-2,2'-stilbenedisulphonic acid	Generator
Dinitrostilbenedisulfonate	Generator
Dinitrostilbenedisulphonate	Generator
Dinitrostilbenedisulphonic acid	Generator
4,4'-Dinitrostilbene-2,2'-disulfonate	Generator
4,4'-Dinitrostilbene-2,2'-disulphonate	Generator
4,4'-Dinitrostilbene-2,2'-disulphonic acid	Generator

Chemical Formula

C₁₄H₁₀N₂O₁₀S₂

Average Molecular Weight

430.36

Monoisotopic Molecular Weight

429.977686878

IUPAC Name

5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

Traditional Name

dinitrostilbenedisulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=CC(=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)

InChI Key

UETHPMGVZHBAFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Benzenesulfonate
Arylsulfonic acid or derivatives
Nitrobenzene
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Nitroaromatic compound
Styrene
Benzenoid
Monocyclic benzene moiety
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
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

arenesulfonic acid (CHEBI:34663 )

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	0.0042 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	2.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	195.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.4 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	2	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

HMDB0244496

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19459

PDB ID

Not Available

ChEBI ID

34663

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dinitrostilbenedisulfonic acid (CFc000224032)

MOL for CFc000224032 (Dinitrostilbenedisulfonic acid)

3D MOL for CFc000224032 (Dinitrostilbenedisulfonic acid)

3D SDF for CFc000224032 (Dinitrostilbenedisulfonic acid)

3D-SDF for CFc000224032 (Dinitrostilbenedisulfonic acid)

PDB for CFc000224032 (Dinitrostilbenedisulfonic acid)

3D PDB for CFc000224032 (Dinitrostilbenedisulfonic acid)

SMILES for CFc000224032 (Dinitrostilbenedisulfonic acid)

INCHI for CFc000224032 (Dinitrostilbenedisulfonic acid)

Structure for CFc000224032 (Dinitrostilbenedisulfonic acid)

3D Structure for CFc000224032 (Dinitrostilbenedisulfonic acid)