ContaminantDB: 2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl prop-2-enoate

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:15:40 UTC

Update Date

2016-11-09 01:14:49 UTC

Accession Number

CHEM013630

Identification

Common Name

2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl prop-2-enoate

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(N-Methyl1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonamido)ethyl prop-2-enoic acid	Generator
2-(N-Methyl1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonamido)ethyl prop-2-enoate	Generator
2-(N-Methyl1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulphonamido)ethyl prop-2-enoic acid	Generator

Chemical Formula

C₁₂H₁₀F₁₃NO₄S

Average Molecular Mass

511.250 g/mol

Monoisotopic Mass

511.012 g/mol

CAS Registry Number

67584-57-0

IUPAC Name

2-(N-methyl1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonamido)ethyl prop-2-enoate

Traditional Name

2-(N-methyl1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexanesulfonamido)ethyl prop-2-enoate

SMILES

CN(CCOC(=O)C=C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C12H10F13NO4S/c1-3-6(27)30-5-4-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3

InChI Key

HLKZFXXWGVPYAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acid esters

Alternative Parents

Substituents

Organic sulfonic acid amide
Organosulfonic acid amide
Acrylic acid ester
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Alkyl halide
Organic oxygen compound
Alkyl fluoride
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	0.02 g/L	ALOGPS
logP	4.43	ALOGPS
logP	4.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	73.06 m³·mol⁻¹	ChemAxon
Polarizability	31.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-0296-8755950000-ad691e4238920d01ebfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-4109200000-ffade9a4bae4fc484d62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9720000000-41a8bf6f4691e68849e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4910010000-26a142c7ec525cc17f84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyr-9003500000-86587105b0485a3380f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ukc-9410000000-ac996fd68e9f929fcb20	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

105449

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-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl prop-2-enoate (CHEM013630)

Structure for CHEM013630: 2-[Methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl prop-2-enoate