diethylamine; trifluoro(sulfonyl)methane

• ChemBase ID: 93740
• Molecular Formular: C5H11F3NO2S
• Molecular Mass: 206.2065496
• Monoisotopic Mass: 206.04625926
• SMILES: [S](=O)(=O)C(F)(F)F.N(CC)CC
• Canonical SMILES: FC([S](=O)=O)(F)F.CCNCC
• InChI: InChI=1S/C4H11N.CHF3O2S/c1-3-5-4-2;2-1(3,4)7(5)6/h5H,3-4H2,1-2H3;7H
• InChIKey: NIZCPQOLCCCOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethylamine; trifluoro(sulfonyl)methane
• IUPAC Traditional name: diethylamine; trifluoromethylsulfonyl
• Synonyms: N,N-Diethylammonium trifluoromethanesulphonate, 60% aqueous solution

Database IDs

• CAS Number: 60933-18-8
• MDL Number: MFCD01940771
• PubChem SID: 162080406
• PubChem CID: 44717305

CALCULATED PROPERTIES

• Acid pKa: 3.118909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36900592
• LogD (pH = 7.4): 0.35702127
• Log P: 1.2515
• Molar Refractivity: 15.2173 cm^3
• Polarizability: 6.930688 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant