(4-cyano-2-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 282309
• Molecular Formular: C8H5ClFNO2S
• Molecular Mass: 233.6472032
• Monoisotopic Mass: 232.97135531
• SMILES: S(=O)(=O)(Cc1c(cc(C#N)cc1)F)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)F)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClFNO2S/c9-14(12,13)5-7-2-1-6(4-11)3-8(7)10/h1-3H,5H2
• InChIKey: KXJKOIIZOQIQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-2-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-cyano-2-fluorophenyl)methanesulfonyl chloride
• Synonyms: (4-cyano-2-fluorophenyl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD17977189
• PubChem SID: 180667840
• PubChem CID: 50989427

CALCULATED PROPERTIES

• Acid pKa: 16.777197
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6804832
• LogD (pH = 7.4): 1.6804832
• Log P: 1.6804832
• Molar Refractivity: 50.7776 cm^3
• Polarizability: 19.921144 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.011

Product Information

• Purity: 95%