ContaminantDB: 1,3-bis(vinylsulfonylacetamido)propane

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:44:49 UTC

Update Date

2016-11-09 01:23:15 UTC

Accession Number

CHEM044996

Identification

Common Name

1,3-bis(vinylsulfonylacetamido)propane

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Ethenesulfonyl)-N-(3-{[2-(ethenesulfonyl)-1-hydroxyethylidene]amino}propyl)ethanimidate	Generator
2-(Ethenesulphonyl)-N-(3-{[2-(ethenesulphonyl)-1-hydroxyethylidene]amino}propyl)ethanimidate	Generator
2-(Ethenesulphonyl)-N-(3-{[2-(ethenesulphonyl)-1-hydroxyethylidene]amino}propyl)ethanimidic acid	Generator

Chemical Formula

C₁₁H₁₈N₂O₆S₂

Average Molecular Mass

338.390 g/mol

Monoisotopic Mass

338.061 g/mol

CAS Registry Number

93629-90-4

IUPAC Name

2-(ethenesulfonyl)-N-(3-{[2-(ethenesulfonyl)-1-hydroxyethylidene]amino}propyl)ethanimidic acid

Traditional Name

2-(ethenesulfonyl)-N-(3-{[2-(ethenesulfonyl)-1-hydroxyethylidene]amino}propyl)ethanimidic acid

SMILES

OC(CS(=O)(=O)C=C)=NCCCN=C(O)CS(=O)(=O)C=C

InChI Identifier

InChI=1S/C11H18N2O6S2/c1-3-20(16,17)8-10(14)12-6-5-7-13-11(15)9-21(18,19)4-2/h3-4H,1-2,5-9H2,(H,12,14)(H,13,15)

InChI Key

BQRSKHITKXPIQX-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
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.22 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-6.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-5.2	ChemAxon
pKa (Strongest Basic)	11.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	77.19 m³·mol⁻¹	ChemAxon
Polarizability	32.51 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	splash10-000i-1239000000-b3e838a76e0a63bcbf55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9760000000-fc759d6aef29ff78c861	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8910000000-a0c9df547f33b8c5e941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-9208000000-b0df0d315c178f708b8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d4133653c6bf9f4550ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-6900000000-0c69f4d8071258c92bf8	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

13684965

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

1,3-bis(vinylsulfonylacetamido)propane (CHEM044996)

Structure for CHEM044996: 1,3-bis(vinylsulfonylacetamido)propane