ContaminantDB: 1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]-, potassium salt (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:32 UTC

Update Date

2016-11-09 01:14:04 UTC

Accession Number

CHEM009810

Identification

Common Name

1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]-, potassium salt (1:1)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium 1,1,1,2,2,3,3,4,4-nonafluoro-4-{[(1,1,2,2,3,3,4,4,4-nonafluorobutanesulphonyl)azanidyl]sulphonyl}butane	Generator

Chemical Formula

C₈F₁₈KNO₄S₂

Average Molecular Mass

619.280 g/mol

Monoisotopic Mass

618.862 g/mol

CAS Registry Number

129135-87-1

IUPAC Name

potassium 1,1,1,2,2,3,3,4,4-nonafluoro-4-{[(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)azanidyl]sulfonyl}butane

Traditional Name

potassium 1,1,1,2,2,3,3,4,4-nonafluoro-4-[(1,1,2,2,3,3,4,4,4-nonafluorobutanesulfonyl)azanidylsulfonyl]butane

SMILES

[K+].FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C8F18NO4S2.K/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;/q-1;+1

InChI Key

XESFGOBWYAMCMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonic acids and derivatives. Organosulfonic acids and derivatives are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids and derivatives

Alternative Parents

Substituents

Organosulfonic acid or derivatives
Sulfonyl
Organic metal halide
Organic alkali metal salt
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic potassium salt
Organic salt
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organofluoride
Organohalogen compound
Alkyl halide
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	0.026 g/L	ALOGPS
logP	5.12	ALOGPS
logP	5.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-0.022	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	61.98 m³·mol⁻¹	ChemAxon
Polarizability	27.56 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	splash10-02t9-0143089000-7ff84915e739443bdbfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02u0-0090010000-fdf71649981b229941ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1930000000-23d5d1aeb39caf01a640	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

10211209

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-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]-, potassium salt (1:1) (CHEM009810)

Structure for CHEM009810: 1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfonyl]-, potassium salt (1:1)