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

• ChemBase ID: 798586
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.[n+]1(cn(cc1)C)CC
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1ccn(c1)C
• InChI: InChI=1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1
• InChIKey: HXMUPILCYSJMLQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 328090-25-1

CALCULATED PROPERTIES

• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Product Information

• Purity: 98%