4-(diethylamino)-1,1,1-trifluorobutan-2-yl ethane-1-sulfonate

• ChemBase ID: 95797
• Molecular Formular: C10H20F3NO3S
• Molecular Mass: 291.3309096
• Monoisotopic Mass: 291.11159917
• SMILES: S(=O)(=O)(OC(C(F)(F)F)CCN(CC)CC)CC
• Canonical SMILES: CCN(CCC(C(F)(F)F)OS(=O)(=O)CC)CC
• InChI: InChI=1S/C10H20F3NO3S/c1-4-14(5-2)8-7-9(10(11,12)13)17-18(15,16)6-3/h9H,4-8H2,1-3H3
• InChIKey: KTGOZEWSVFERIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-1,1,1-trifluorobutan-2-yl ethane-1-sulfonate
• IUPAC Traditional name: 4-(diethylamino)-1,1,1-trifluorobutan-2-yl ethanesulfonate
• Synonyms: 3-(diethylamino)-1-(trifluoromethyl)propyl ethane-1-sulphonate

Database IDs

• MDL Number: MFCD00209147
• PubChem SID: 162082446
• PubChem CID: 2780411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7239002
• LogD (pH = 7.4): -0.7940437
• Log P: 1.7336679
• Molar Refractivity: 63.3882 cm^3
• Polarizability: 25.007061 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true