(2-bromo-4-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 269870
• Molecular Formular: C7H5BrClFO2S
• Molecular Mass: 287.5338032
• Monoisotopic Mass: 285.8866183
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)F)Br)Cl
• Canonical SMILES: Fc1ccc(c(c1)Br)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5BrClFO2S/c8-7-3-6(10)2-1-5(7)4-13(9,11)12/h1-3H,4H2
• InChIKey: CNIONLWHMPZKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12783399
• PubChem SID: 164325780
• PubChem CID: 50989429

CALCULATED PROPERTIES

• Acid pKa: 17.8637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5931396
• LogD (pH = 7.4): 2.5931396
• Log P: 2.5931396
• Molar Refractivity: 52.6788 cm^3
• Polarizability: 21.124788 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%