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

• ChemBase ID: 798514
• Molecular Formular: C7H11F3N2O3S
• Molecular Mass: 260.2340496
• Monoisotopic Mass: 260.04424788
• SMILES: C(S(=O)(=O)[O-])(F)(F)F.[n+]1(cn(cc1)C)CC
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CC[n+]1ccn(c1)C
• InChI: InChI=1S/C6H11N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-6H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: ZPTRYWVRCNOTAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145022-44-2

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%