3-butyl-1-methyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 798617
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.[n+]1(cn(cc1)C)CCCC
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C8H15N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: VWFZFKKEKWMXIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-1H-imidazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: C4mim tosylate
• Synonyms: 1-butyl-3-methylimidazolium tosylate

Database IDs

• CAS Number: 410522-18-8

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%