(3-chloro-4-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 236642
• Molecular Formular: C7H5Cl2FO2S
• Molecular Mass: 243.0828032
• Monoisotopic Mass: 241.93713398
• SMILES: S(=O)(=O)(Cc1cc(c(cc1)F)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl2FO2S/c8-6-3-5(1-2-7(6)10)4-13(9,11)12/h1-3H,4H2
• InChIKey: UQJBTVUJRRGUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-chloro-4-fluorophenyl)methanesulfonyl chloride
• Synonyms: (3-chloro-4-fluorophenyl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD11976101
• PubChem SID: 164292552
• PubChem CID: 53414459

CALCULATED PROPERTIES

• Acid pKa: 18.286024
• 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: 20.051376 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%