4-cyano-2,6-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 236871
• Molecular Formular: C7H2ClF2NO2S
• Molecular Mass: 237.6110864
• Monoisotopic Mass: 236.94628343
• SMILES: S(=O)(=O)(c1c(cc(C#N)cc1F)F)Cl
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H2ClF2NO2S/c8-14(12,13)7-5(9)1-4(3-11)2-6(7)10/h1-2H
• InChIKey: CSFLOEVQKOSHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2,6-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyano-2,6-difluorobenzenesulfonyl chloride
• Synonyms: 4-cyano-2,6-difluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22369865
• PubChem SID: 164292781
• PubChem CID: 71755795

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.061049
• LogD (pH = 7.4): 2.061049
• Log P: 2.061049
• Molar Refractivity: 46.4066 cm^3
• Polarizability: 17.9592 Å^3
• Polar Surface Area: 57.93 Å^2

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): -0.111

Product Information

• Purity: 95%