(4-bromo-2-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 97984
• Molecular Formular: C7H5BrClFO2S
• Molecular Mass: 287.5338032
• Monoisotopic Mass: 285.8866183
• SMILES: S(=O)(=O)(Cc1ccc(cc1F)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)F)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5BrClFO2S/c8-6-2-1-5(7(10)3-6)4-13(9,11)12/h1-3H,4H2
• InChIKey: LMRPDUQJLGXKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)methanesulfonyl chloride
• Synonyms: (4-bromo-2-fluorophenyl)methanesulfonyl chloride; (4-Bromo-2-fluorophenyl)methylsulphonyl chloride; 4-Bromo-2-fluorobenzylsulphonyl chloride

Database IDs

• MDL Number: MFCD11976108
• PubChem SID: 162105018
• PubChem CID: 18676535

CALCULATED PROPERTIES

• Acid pKa: 16.997005
• 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: 21.123896 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%