1-butyl-3-(4-sulfobutyl)-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase ID: 136569
• Molecular Formular: C12H21F3N2O6S2
• Molecular Mass: 410.4301496
• Monoisotopic Mass: 410.07931306
• SMILES: CCCCn1cc[n+](c1)CCCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCCCn1cc[n+](c1)CCCCS(=O)(=O)O
• InChI: InChI=1S/C11H20N2O3S.CHF3O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16;2-1(3,4)8(5,6)7/h8-9,11H,2-7,10H2,1H3;(H,5,6,7)
• InChIKey: JJUNHKAVFOFCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(4-sulfobutyl)-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 3-butyl-1-(4-sulfobutyl)imidazol-1-ium triflate
• Synonyms: 1-Butyl-3-(4-sulfobutyl)imidazolium triflate; 4-(3-Butyl-1-imidazolio)-1-butanesulfonic acid triflate; 1-丁基-3-(4-磺丁基)咪唑鎓三氟甲磺酸酯; 4-(3-丁基-1-咪唑)-1-丁烷磺酸三氟甲磺酸酯

Database IDs

• CAS Number: 439937-63-0
• MDL Number: MFCD07784446
• PubChem SID: 162230839; 24851728
• PubChem CID: 11475374

CALCULATED PROPERTIES

• Acid pKa: -1.2987458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7247622
• LogD (pH = 7.4): -3.7247632
• Log P: -2.5483644
• Molar Refractivity: 66.9226 cm^3
• Polarizability: 26.631124 Å^3
• Polar Surface Area: 63.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Impurities: ≤3.0% water; ≤50 mg/kg halogens (as chloride)
• Antion Traces: bromide (Br-): 50 mg/kg; chloride (Cl-): 50 mg/kg; fluoride (F-): 50 mg/kg; nitrate (NO3-): 50 mg/kg; sulfate (SO42-): 2000 mg/kg
• Empirical Formula (Hill Notation): C12H21F3N2O6S2

DETAILS

Sigma Aldrich - 19597

Packaging
5, 50 g in poly bottle