(2-chloro-4-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 71461
• Molecular Formular: C7H5Cl2FO2S
• Molecular Mass: 243.0828032
• Monoisotopic Mass: 241.93713398
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)F)Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl2FO2S/c8-7-3-6(10)2-1-5(7)4-13(9,11)12/h1-3H,4H2
• InChIKey: CGJQTABGNOEWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 541528-45-4
• MDL Number: MFCD09047529
• PubChem SID: 162037049
• PubChem CID: 11436458

CALCULATED PROPERTIES

• Acid pKa: 17.632774
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4284317
• LogD (pH = 7.4): 2.4284317
• Log P: 2.4284317
• Molar Refractivity: 49.8608 cm^3
• Polarizability: 20.034164 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT