ChemFOnt: Showing chemical card for Diisothiocyanostilbene-2,2'-disulfonic acid (CFc000237363)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:39 UTC

Chemfont ID

CFc000237363

Molecule Identification

Common Name

Diisothiocyanostilbene-2,2'-disulfonic acid

Definition

2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonic 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 2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[1,2-Diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonate	Generator
2-[1,2-Diisothiocyanato-2-(2-sulphophenyl)ethenyl]benzene-1-sulphonate	Generator
2-[1,2-Diisothiocyanato-2-(2-sulphophenyl)ethenyl]benzene-1-sulphonic acid	Generator
Diisothiocyanostilbene-2,2'-disulfonate	Generator
Diisothiocyanostilbene-2,2'-disulphonate	Generator
Diisothiocyanostilbene-2,2'-disulphonic acid	Generator

Chemical Formula

C₁₆H₁₀N₂O₆S₄

Average Molecular Weight

454.5

Monoisotopic Molecular Weight

453.942170746

IUPAC Name

2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

Traditional Name

2-[1,2-diisothiocyanato-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC=CC=C1C(N=C=S)=C(N=C=S)C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

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

InChI Key

CYDQTOOQJLUTMR-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
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Monocyclic benzene moiety
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Isothiocyanate
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
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	0.014 g/L	ALOGPS
logP	0.33	ALOGPS
logP	3.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.9	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	112.68 m³·mol⁻¹	ChemAxon
Polarizability	40.65 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

HMDB0257839

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53746398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Diisothiocyanostilbene-2,2'-disulfonic acid (CFc000237363)

MOL for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D MOL for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D SDF for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D-SDF for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

PDB for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D PDB for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

SMILES for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

INCHI for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

Structure for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)

3D Structure for CFc000237363 (Diisothiocyanostilbene-2,2'-disulfonic acid)