2-bromo-5-methanesulfonylbenzene-1-sulfonyl chloride

• ChemBase ID: 262637
• Molecular Formular: C7H6BrClO4S2
• Molecular Mass: 333.60714
• Monoisotopic Mass: 331.85794035
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1Br)Cl
• Canonical SMILES: Brc1ccc(cc1S(=O)(=O)Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H6BrClO4S2/c1-14(10,11)5-2-3-6(8)7(4-5)15(9,12)13/h2-4H,1H3
• InChIKey: MPPWURAWIYRWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methanesulfonylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-5-methanesulfonylbenzenesulfonyl chloride
• Synonyms: 2-bromo-5-methanesulfonylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11204486
• PubChem SID: 164318547
• PubChem CID: 43151385

CALCULATED PROPERTIES

• Acid pKa: 19.665087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.52861
• LogD (pH = 7.4): 1.52861
• Log P: 1.52861
• Molar Refractivity: 61.8786 cm^3
• Polarizability: 25.551126 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -0.482

Product Information

• Purity: 95%