4,4-difluorocyclohexane-1-sulfonyl chloride

• ChemBase ID: 804493
• Molecular Formular: C6H9ClF2O2S
• Molecular Mass: 218.6492664
• Monoisotopic Mass: 217.99798465
• SMILES: C1(CCC(CC1)(F)F)S(=O)(=O)Cl
• Canonical SMILES: FC1(F)CCC(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClF2O2S/c7-12(10,11)5-1-3-6(8,9)4-2-5/h5H,1-4H2
• InChIKey: NABYUBSREFQSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluorocyclohexane-1-sulfonyl chloride
• IUPAC Traditional name: 4,4-difluorocyclohexane-1-sulfonyl chloride
• Synonyms: 4,4-DIFLUOROCYCLOHEXANE-1-SULFONYL CHLORIDE

Database IDs

• CAS Number: 1196154-77-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.395528
• LogD (pH = 7.4): 1.395528
• Log P: 1.395528
• Molar Refractivity: 41.9608 cm^3
• Polarizability: 16.950764 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%