ContaminantDB: 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulfonic acid)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:12:12 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044405

Identification

Common Name

2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulfonic acid)

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₆S₂

Average Molecular Mass

518.600 g/mol

Monoisotopic Mass

518.086 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(Z)-2-{4'-[(Z)-2-(2-sulfophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl]benzene-1-sulfonic acid

Traditional Name

2-[(Z)-2-{4'-[(Z)-2-(2-sulfophenyl)ethenyl]-[1,1'-biphenyl]-4-yl}ethenyl]benzenesulfonic acid

SMILES

[H]\C(=C(/[H])C1=CC=CC=C1S(O)(=O)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(\[H])=C(\[H])C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13-,20-14-

InChI Key

SQAKQVFOMMLRPR-AXPXABNXSA-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
Biphenyl
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Styrene
Monocyclic benzene moiety
Benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	0.87	ALOGPS
logP	6.66	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.35 m³·mol⁻¹	ChemAxon
Polarizability	53.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0101190000-30945a194d3711c9101c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014s-1238940000-d856c440f165dd4df455	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2169100000-990757d4f922f45e6942	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1000190000-68127423ffaf6eb27f51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-5000590000-0ec920302d51260cb8bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-43ff9248789889e47a65	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

1712025

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulfonic acid) (CHEM044405)

Structure for CHEM044405: 2,2'-([1,1'-biphenyl]-4,4'-diyldivinylene)bis(benzenesulfonic acid)