(5-bromo-2-chlorophenyl)methanesulfonyl chloride

• ChemBase ID: 245359
• Molecular Formular: C7H5BrCl2O2S
• Molecular Mass: 303.9884
• Monoisotopic Mass: 301.85706776
• SMILES: S(=O)(=O)(Cc1c(ccc(c1)Br)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1CS(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H5BrCl2O2S/c8-6-1-2-7(9)5(3-6)4-13(10,11)12/h1-3H,4H2
• InChIKey: LUQFWJCJXJWDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (5-bromo-2-chlorophenyl)methanesulfonyl chloride
• Synonyms: (5-bromo-2-chlorophenyl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD23144047
• PubChem SID: 164301269
• PubChem CID: 71757696

CALCULATED PROPERTIES

• Acid pKa: 17.526674
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0544825
• LogD (pH = 7.4): 3.0544825
• Log P: 3.0544825
• Molar Refractivity: 57.2672 cm^3
• Polarizability: 23.232748 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%