1-hexyl-3-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 143325
• Molecular Formular: C12H19F6N3O4S2
• Molecular Mass: 447.4173792
• Monoisotopic Mass: 447.07211742
• SMILES: CCCCCCn1cc[n+](c1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCCCCCn1cc[n+](c1)C
• InChI: InChI=1S/C10H19N2.C2F6NO4S2/c1-3-4-5-6-7-12-9-8-11(2)10-12;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,3-7H2,1-2H3;/q+1;-1
• InChIKey: RCNFOZUBFOFJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium; bistriflylimide anion
• Synonyms: HMIM BTI; HMIM TFS; 1-Hexyl-3-methylimidazolium bis(trifluormethylsulfonyl)imide; 1-己基-3-甲基咪唑鎓双(三氟甲基磺酰)亚胺

Database IDs

• CAS Number: 382150-50-7
• MDL Number: MFCD08458931
• PubChem SID: 162237546
• PubChem CID: 10411334

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: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98% (HPLC); 98%
• Empirical Formula (Hill Notation): C12H19F6N3O4S2

DETAILS

Sigma Aldrich - 727954

Packaging
5, 50 g in glass bottle