ContaminantDB: Sulfonamides, C4-8-alkane, perfluoro, N-methyl-N-(2-oxiranylmethyl)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:38 UTC

Update Date

2016-11-09 01:14:04 UTC

Accession Number

CHEM009817

Identification

Common Name

Sulfonamides, C4-8-alkane, perfluoro, N-methyl-N-(2-oxiranylmethyl)

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

Not Available

Chemical Formula

C₇H₈F₇NO₃S

Average Molecular Mass

319.190 g/mol

Monoisotopic Mass

319.011 g/mol

CAS Registry Number

129813-71-4

IUPAC Name

1,1,2,2,3,3,3-heptafluoro-N-methyl-N-[(oxiran-2-yl)methyl]propane-1-sulfonamide

Traditional Name

1,1,2,2,3,3,3-heptafluoro-N-methyl-N-(oxiran-2-ylmethyl)propane-1-sulfonamide

SMILES

CN(CC1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C7H8F7NO3S/c1-15(2-4-3-18-4)19(16,17)7(13,14)5(8,9)6(10,11)12/h4H,2-3H2,1H3

InChI Key

JAOBVHBUPGQEIG-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
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organopnictogen compound
Organic oxide
Alkyl fluoride
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.15 g/L	ALOGPS
logP	2.84	ALOGPS
logP	1.64	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.71 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	1	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	splash10-0pi0-7039000000-b724a59daec8aac924d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zml-9666000000-3f075f4f9cc6bd19e198	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-537cd3d6232704d99125	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-1935000000-84db326984d7f3bda5b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0091000000-9f04b28c2ada3655573b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01po-9450000000-041332b1144e81a3e9e8	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

86225

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

Sulfonamides, C4-8-alkane, perfluoro, N-methyl-N-(2-oxiranylmethyl) (CHEM009817)

Structure for CHEM009817: Sulfonamides, C4-8-alkane, perfluoro, N-methyl-N-(2-oxiranylmethyl)