3-butyl-1-methyl-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase ID: 798538
• Molecular Formular: C9H15F3N2O3S
• Molecular Mass: 288.2872096
• Monoisotopic Mass: 288.07554801
• SMILES: C(S(=O)(=O)[O-])(F)(F)F.[n+]1(cn(cc1)C)CCCC
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: FRZPYEHDSAQGAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: C4mim triflate
• Synonyms: 1-butyl-3-methylimidazolium trifluoromethansulfonate

Database IDs

• CAS Number: 174899-66-2

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.442808 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%