2-methanesulfonyl-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 10076
• Molecular Formular: C9H8F3NO3S
• Molecular Mass: 267.2249296
• Monoisotopic Mass: 267.01769878
• SMILES: c1c(ncc(c1)C(=O)CS(=O)(=O)C)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(nc1)C(F)(F)F)CS(=O)(=O)C
• InChI: InChI=1S/C9H8F3NO3S/c1-17(15,16)5-7(14)6-2-3-8(13-4-6)9(10,11)12/h2-4H,5H2,1H3
• InChIKey: DRUMMBWRXKDSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-[6-(trifluoromethyl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-[6-(trifluoromethyl)pyridin-3-yl]ethanone
• Synonyms: 5-(Methylsulphonylacetyl)-2-(trifluoromethyl)pyridine; 2-Methylsulfonyl-1-[6-(trifluoromethyl)-pyridin-3-yl]ethanone

Database IDs

• CAS Number: 386704-14-9
• MDL Number: MFCD01862655
• PubChem SID: 160973383
• PubChem CID: 2775511

CALCULATED PROPERTIES

• Acid pKa: 3.9375901
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1191661
• LogD (pH = 7.4): -2.333135
• Log P: 0.43384466
• Molar Refractivity: 53.6305 cm^3
• Polarizability: 20.63894 Å^3
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false