potassium heptadecafluorooctane-1-sulfonate

• ChemBase ID: 12122
• Molecular Formular: C8F17KO3S
• Molecular Mass: 538.2199544
• Monoisotopic Mass: 537.89337628
• SMILES: C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(S(=O)(=O)[O-])(F)F.[K+]
• Canonical SMILES: FC(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F.[K+]
• InChI: 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
• InChIKey: WFRUBUQWJYMMRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium heptadecafluorooctane-1-sulfonate
• IUPAC Traditional name: potassium heptadecafluorooctane-1-sulfonate; potassium ion heptadecafluorooctane-1-sulfonate; potassium perfluorooctane sulfonate
• Synonyms: Potassium perfluorooctanesulfonate; PERFLUOROOCTANESULPHONIC ACID POTASSIUM SALT; Perfluorooctanesulfonic acid potassium salt; Potassium heptadecafluoro-1-octanesulfonate; Heptadecafluorooctanesulfonic acid potassium salt; Fluorad 95; Fluortensid FT 800; Megafac F 110; Megafac F 116; Potassium Heptadecafluorooctane-1-sulfonate; Potassium Perfluorooctanesulfonate; Potassium Perfluorooctylsulfonate; EF 102; Eftop EF 102; F 110; F 116; FC 95; Heptadecafluorooctanesulfonic Acid Potassium Salt; 1,1,2,,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic Acid Potassium Salt; 全氟正辛基磺酸 钾盐; 十七氟辛烷磺酸钾; 全氟辛基磺酸 钾盐

Database IDs

• CAS Number: 2795-39-3
• EC Number: 220-527-1
• MDL Number: MFCD00066407
• Beilstein Number: 3864579
• PubChem SID: 160975429; 24887171
• PubChem CID: 23669238

CALCULATED PROPERTIES

• Acid pKa: -3.3242528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0534294
• LogD (pH = 7.4): 3.0534291
• Log P: 5.4298277
• Molar Refractivity: 49.8572 cm^3
• Polarizability: 20.81871 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 277-280 °C(lit.); 285°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: RG9701850
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 61-20/22-40-48/25-51/53-64; R:22-34
• Safety Statements: 53-45-61; S:26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H332-H351-H360-H362-H372-H411
• GHS Precautionary statements: P201-P263-P273-P281-P308 + P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CF3(CF2)7SO3K

DETAILS

Sigma Aldrich - 77282

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - H268700

Heptadecafluorooctanesulfonic Acid (PFOS) is a persistent environmental pollutant that may cause adverse health effects in humans.

REFERENCES

• Xu, L., et al.: Drug Metab. Dispos., 34, 1406 (2006)
• Lau, C., et al.: Toxicol. Sci., 99, 366 (2006)
• Paul, A., et al.: Environ. Sci. Technol., 43, 386 (2006)