ContaminantDB: 2-Propenoic acid, 2-methyl-, 2-(methyl((nonafluorobutyl)sulfonyl)amino)ethyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:46:50 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044135

Identification

Common Name

2-Propenoic acid, 2-methyl-, 2-(methyl((nonafluorobutyl)sulfonyl)amino)ethyl ester

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-(N-Methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl 2-methylprop-2-enoic acid	Generator
2-(N-Methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethyl 2-methylprop-2-enoate	Generator
2-(N-Methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonamido)ethyl 2-methylprop-2-enoic acid	Generator

Chemical Formula

C₁₁H₁₂F₉NO₄S

Average Molecular Mass

425.270 g/mol

Monoisotopic Mass

425.034 g/mol

CAS Registry Number

67584-59-2

IUPAC Name

2-(N-methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl 2-methylprop-2-enoate

Traditional Name

2-(N-methyl1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonamido)ethyl 2-methylprop-2-enoate

SMILES

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

InChI Identifier

InChI=1S/C11H12F9NO4S/c1-6(2)7(22)25-5-4-21(3)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h1,4-5H2,2-3H3

InChI Key

BEIWUHUHJDEMQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonamides. Organosulfonamides are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonamides

Alternative Parents

Substituents

Organic sulfonic acid amide
Organosulfonic acid amide
Sulfonyl
Aminosulfonyl compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
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	0.018 g/L	ALOGPS
logP	4.3	ALOGPS
logP	3.64	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	9	ChemAxon
Refractivity	68.08 m³·mol⁻¹	ChemAxon
Polarizability	28.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-05ru-4244900000-11e152036ae2609c735d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lu-4191000000-37cbde7eb2b46b2c1896	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9600000000-cd3f934a68ba6448bc84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-6181900000-35a5998f41657c827b25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyi-7071900000-950e69301cfa46356ae0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-029f-9330000000-10f4d392099e25186d04	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

105452

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-Propenoic acid, 2-methyl-, 2-(methyl((nonafluorobutyl)sulfonyl)amino)ethyl ester (CHEM044135)

Structure for CHEM044135: 2-Propenoic acid, 2-methyl-, 2-(methyl((nonafluorobutyl)sulfonyl)amino)ethyl ester