2-(2-chloroethanesulfonyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 95360
• Molecular Formular: C8H7ClF3NO2S
• Molecular Mass: 273.6598896
• Monoisotopic Mass: 272.98381181
• SMILES: S(=O)(=O)(c1ccc(cn1)C(F)(F)F)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO2S/c9-3-4-16(14,15)7-2-1-6(5-13-7)8(10,11)12/h1-2,5H,3-4H2
• InChIKey: VACOIIVHOIMMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethanesulfonyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(2-chloroethanesulfonyl)-5-(trifluoromethyl)pyridine
• Synonyms: 2-[(2-chloroethyl)sulphonyl]-5-(trifluoromethyl)pyridine; 2-[(2-chloroethyl)sulfonyl]-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 243643-97-2
• MDL Number: MFCD00099609
• PubChem SID: 162082009
• PubChem CID: 2779640

CALCULATED PROPERTIES

• Acid pKa: 18.605492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.884867
• LogD (pH = 7.4): 1.884867
• Log P: 1.884867
• Molar Refractivity: 53.0386 cm^3
• Polarizability: 20.59733 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%