triethylsulfanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 157354
• Molecular Formular: C8H15F6NO4S3
• Molecular Mass: 399.3944192
• Monoisotopic Mass: 399.00674029
• SMILES: CC[S+](CC)CC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.CC[S+](CC)CC
• InChI: InChI=1S/C6H15S.C2F6NO4S2/c1-4-7(5-2)6-3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6H2,1-3H3;/q+1;-1
• InChIKey: BLODSRKENWXTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethylsulfanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: bistriflylimide anion; triethylsulfanium
• Synonyms: [SEt3] NTf2; Triethylsulfonium bis(trifluoromethylsulfonyl)imide; 三乙基锍双(三氟甲基磺酰)亚胺

Database IDs

• CAS Number: 321746-49-0
• MDL Number: MFCD08276438
• PubChem SID: 162251491; 24846219
• PubChem CID: 16211135

CALCULATED PROPERTIES

• Acid pKa: -0.54394513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 14.158181 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35.5 °C
• Conductivity: ~5.5 mS/cm

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (NMR)
• Grade: for electrochemistry
• Impurities: ≤200 ppm water
• Antion Traces: bromide (Br-): ≤10 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg
• electrochemical window: -2.4-+3.1 V
• Empirical Formula (Hill Notation): C8H15F6NO4S3

DETAILS

Sigma Aldrich - 08748

General description
Symmetric and aliphatic trialkylsulfonium cations form room temperature molten salts with bis(trifluoromethylsulfonyl)imide1.