ContaminantDB: Ethene, 1,1'-[methylenebis(sulfonyl)]bis-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:23 UTC

Update Date

2016-11-09 01:14:27 UTC

Accession Number

CHEM011825

Identification

Common Name

Ethene, 1,1'-[methylenebis(sulfonyl)]bis-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Bis(vinylsulphonyl)methane	Generator

Chemical Formula

C₅H₈O₄S₂

Average Molecular Mass

196.240 g/mol

Monoisotopic Mass

195.986 g/mol

CAS Registry Number

3278-22-6

IUPAC Name

(ethenesulfonyl)methanesulfonylethene

Traditional Name

(ethenesulfonyl)methanesulfonylethene

SMILES

C=CS(=O)(=O)CS(=O)(=O)C=C

InChI Identifier

InChI=1S/C5H8O4S2/c1-3-10(6,7)5-11(8,9)4-2/h3-4H,1-2,5H2

InChI Key

IJHIIHORMWQZRQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Sulfones

Direct Parent

Sulfones

Alternative Parents

Substituents

Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.5 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.74	ChemAxon
logS	-2.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.42 m³·mol⁻¹	ChemAxon
Polarizability	17.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0005-4900000000-a320ca7acf69f4fee881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-57e1655dd41815dc2a47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9300000000-d8ffae584f59a0dce1c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-1900000000-00f4af9164a727bf3c07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9600000000-081019402ebfc5cc3210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-6900000000-d791291291740d655990	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

76764

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

Ethene, 1,1'-[methylenebis(sulfonyl)]bis- (CHEM011825)

Structure for CHEM011825: Ethene, 1,1'-[methylenebis(sulfonyl)]bis-