potassium tridecafluorohexane-1-sulfonate

• ChemBase ID: 139802
• Molecular Formular: C6F13KO3S
• Molecular Mass: 438.2049416
• Monoisotopic Mass: 437.8997634
• SMILES: C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F.[K+]
• Canonical SMILES: FC(C(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);/q;+1/p-1
• InChIKey: RSCGQEBKFSGWJT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium tridecafluorohexane-1-sulfonate
• IUPAC Traditional name: potassium tridecafluorohexane-1-sulfonate
• Synonyms: Perfluorohexanesulfonic acid potassium salt; Potassium tridecafluoro-1-hexanesulfonate; Tridecafluorohexane-1-sulfonic acid potassium salt; Potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate; 全氟己烷磺酸 钾盐; 十三氟己烷-1-磺酸钾; 十三氟己烷-1-磺酸 钾盐

Database IDs

• CAS Number: 3871-99-6
• EC Number: 223-393-2
• MDL Number: MFCD00066406
• PubChem SID: 162234050; 24873451
• PubChem CID: 23678874

CALCULATED PROPERTIES

• Acid pKa: -3.3206687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6521438
• LogD (pH = 7.4): 1.6521437
• Log P: 4.0285425
• Molar Refractivity: 40.5212 cm^3
• Polarizability: 16.98985 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%
• Empirical Formula (Hill Notation): C6F13KO3S

DETAILS

Sigma Aldrich - 50929

Packaging
10 g in poly bottle