1,1,1-trifluoro-N-(propan-2-yl)propane-2-sulfonamide

• ChemBase ID: 249117
• Molecular Formular: C6H12F3NO2S
• Molecular Mass: 219.2251896
• Monoisotopic Mass: 219.05408429
• SMILES: S(=O)(=O)(C(C(F)(F)F)C)NC(C)C
• Canonical SMILES: CC(S(=O)(=O)NC(C)C)C(F)(F)F
• InChI: InChI=1S/C6H12F3NO2S/c1-4(2)10-13(11,12)5(3)6(7,8)9/h4-5,10H,1-3H3
• InChIKey: HZISWYOZSVLTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-(propan-2-yl)propane-2-sulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-isopropylpropane-2-sulfonamide
• Synonyms: 1,1,1-trifluoro-N-(propan-2-yl)propane-2-sulfonamide

Database IDs

• PubChem SID: 164305027
• PubChem CID: 71758667

CALCULATED PROPERTIES

• Acid pKa: 7.1909976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1301078
• LogD (pH = 7.4): 0.79319644
• Log P: 1.1378592
• Molar Refractivity: 42.2475 cm^3
• Polarizability: 16.72926 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%