3,5-bis(trifluoromethyl)-N-[3-(trimethylazaniumyl)propyl]benzene-1-sulfonamide iodide

• ChemBase ID: 95608
• Molecular Formular: C14H19F6IN2O2S
• Molecular Mass: 520.2727492
• Monoisotopic Mass: 520.01161618
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCC[N+](C)(C)C.[I-]
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCCC[N+](C)(C)C)(F)F.[I-]
• InChI: InChI=1S/C14H19F6N2O2S.HI/c1-22(2,3)6-4-5-21-25(23,24)12-8-10(13(15,16)17)7-11(9-12)14(18,19)20;/h7-9,21H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: MVJREAJGAZSSES-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)-N-[3-(trimethylazaniumyl)propyl]benzene-1-sulfonamide iodide
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)-N-[3-(trimethylaminio)propyl]benzenesulfonamide iodide
• Synonyms: 3-({[3,5-bis(trifluoromethyl)phenyl]sulphonyl}amino)-N,N,N-trimethylpropan-1-aminium iodide

Database IDs

• MDL Number: MFCD01566125
• PubChem SID: 162082257
• PubChem CID: 2780076

CALCULATED PROPERTIES

• Acid pKa: 9.803776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5220175
• LogD (pH = 7.4): -1.3318342
• Log P: -1.5250827
• Molar Refractivity: 93.8581 cm^3
• Polarizability: 30.74265 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false