ChemFOnt: Showing chemical card for 4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid (CFc000230759)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:34 UTC

Chemfont ID

CFc000230759

Molecule Identification

Common Name

4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid

Definition

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-, also known as 2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid), 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 Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)	ChEBI
2,2'-Ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonate)	Generator
2,2'-Ethene-1,2-diylbis(5-isothiocyanatobenzenesulphonate)	Generator
2,2'-Ethene-1,2-diylbis(5-isothiocyanatobenzenesulphonic acid)	Generator

Chemical Formula

C₁₆H₁₀N₂O₆S₄

Average Molecular Weight

454.5

Monoisotopic Molecular Weight

453.942170746

IUPAC Name

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

Traditional Name

DIDS

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)N=C=S)S(O)(=O)=O)C=CC(=C1)N=C=S

InChI Identifier

InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)

InChI Key

YSCNMFDFYJUPEF-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
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Styrene
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

arenesulfonic acid (CHEBI:36511 )

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	0.015 g/L	ALOGPS
logP	0.17	ALOGPS
logP	4.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	0.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.88 m³·mol⁻¹	ChemAxon
Polarizability	43.06 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

HMDB0244688

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

37094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40600

PDB ID

Not Available

ChEBI ID

36511

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid (CFc000230759)

MOL for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

3D MOL for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

3D SDF for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

3D-SDF for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

PDB for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

3D PDB for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

SMILES for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

INCHI for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

Structure for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)

3D Structure for CFc000230759 (4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid)