4-(trifluoromethyl)pyridine-2-sulfonyl chloride

• ChemBase ID: 101672
• Molecular Formular: C6H3ClF3NO2S
• Molecular Mass: 245.6067296
• Monoisotopic Mass: 244.95251168
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccn1)Cl
• Canonical SMILES: FC(c1ccnc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3NO2S/c7-14(12,13)5-3-4(1-2-11-5)6(8,9)10/h1-3H
• InChIKey: IIPALDGMMNCAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-2-sulfonyl chloride
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-2-sulfonyl chloride
• Synonyms: 4-(Trifluoromethyl)pyridine-2-sulfonyl chloride

Database IDs

• CAS Number: 174485-71-3
• MDL Number: MFCD10699113
• PubChem SID: 162088357
• PubChem CID: 22113903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1741824
• LogD (pH = 7.4): 2.1741824
• Log P: 2.1741824
• Molar Refractivity: 44.3825 cm^3
• Polarizability: 17.11515 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%