ContaminantDB: PFOS-K

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:24:17 UTC

Update Date

2026-04-05 19:31:15 UTC

Accession Number

CHEM017500

Identification

Common Name

PFOS-K

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₈F₁₇KO₃S

Average Molecular Mass

538.220 g/mol

Monoisotopic Mass

537.893 g/mol

CAS Registry Number

2795-39-3

IUPAC Name

potassium heptadecafluorooctane-1-sulfonate

Traditional Name

potassium perfluorooctane sulfonate

SMILES

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

InChI Identifier

InChI=1S/C8HF17O3S.K/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;/h(H,26,27,28);/q;+1/p-1

InChI Key

WFRUBUQWJYMMRQ-UHFFFAOYSA-M

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluorooctane sulfonic acid and derivatives

Alternative Parents

Substituents

Perfluorooctane 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	0.048 g/L	ALOGPS
logP	5.09	ALOGPS
logP	5.43	ChemAxon
logS	-4	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	8	ChemAxon
Refractivity	49.86 m³·mol⁻¹	ChemAxon
Polarizability	22.23 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	splash10-00m0-0400940000-8254184b94b0874a0345	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0000920000-d3a3f8b59f685d36ffb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1900000000-5867ccc52afed5617049	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

76041

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

PFOS-K (CHEM017500)

Structure for CHEM017500: PFOS-K