2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate

• ChemBase ID: 264756
• Molecular Formular: C9H9F3N2O4S
• Molecular Mass: 298.2389696
• Monoisotopic Mass: 298.02351244
• SMILES: S(=O)(=O)(c1ncc(NC(=O)OCC(F)(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(nc1)S(=O)(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O4S/c1-19(16,17)7-3-2-6(4-13-7)14-8(15)18-5-9(10,11)12/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: CTMKOVIEDZCQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD16817394
• PubChem SID: 164320666
• PubChem CID: 50989323

CALCULATED PROPERTIES

• Log P: 1.0024372
• Molar Refractivity: 60.1549 cm^3
• Polarizability: 22.607853 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.073858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0024371
• LogD (pH = 7.4): 1.0024284

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.393

Product Information

• Purity: 95%