ContaminantDB: 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, potassium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:41:44 UTC

Update Date

2016-11-09 01:14:25 UTC

Accession Number

CHEM011600

Identification

Common Name

1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, potassium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium nonafluorobutane-1-sulfonic acid	Generator
Potassium nonafluorobutane-1-sulphonate	Generator
Potassium nonafluorobutane-1-sulphonic acid	Generator

Chemical Formula

C₄F₉KO₃S

Average Molecular Mass

338.180 g/mol

Monoisotopic Mass

337.906 g/mol

CAS Registry Number

29420-49-3

IUPAC Name

potassium nonafluorobutane-1-sulfonate

Traditional Name

potassium nonafluorobutane-1-sulfonate

SMILES

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

InChI Identifier

InChI=1S/C4HF9O3S.K/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1

InChI Key

LVTHXRLARFLXNR-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkyl sulfonic acid and derivatives

Alternative Parents

Substituents

Perfluoroalkyl sulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Organic metal halide
Organic alkali metal salt
Organofluoride
Organic salt
Organic potassium salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur 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	0.12 g/L	ALOGPS
logP	4.14	ALOGPS
logP	2.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.19 m³·mol⁻¹	ChemAxon
Polarizability	13.78 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	splash10-001r-0095000000-e3bd8741a528c015e33d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0092000000-7d8ad4b3e032709989ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1910000000-a591c6c1bdfbaf88e07e	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

122372

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-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, potassium salt (CHEM011600)

Structure for CHEM011600: 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, potassium salt