1-bromo-2,4-dimethanesulfonylbenzene

• ChemBase ID: 22534
• Molecular Formular: C8H9BrO4S2
• Molecular Mass: 313.18866
• Monoisotopic Mass: 311.91256277
• SMILES: c1(c(cc(cc1)S(=O)(=O)C)S(=O)(=O)C)Br
• Canonical SMILES: Brc1ccc(cc1S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C8H9BrO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
• InChIKey: HVZSYPWJDNQYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dimethanesulfonylbenzene
• IUPAC Traditional name: 1-bromo-2,4-dimethanesulfonylbenzene
• Synonyms: 2,4-Bis(methylsulfonyl)-1-bromobenzene; 2,4-Bis(methylsulphonyl)bromobenzene

Database IDs

• MDL Number: MFCD09800748
• PubChem SID: 160985841
• PubChem CID: 26369973

CALCULATED PROPERTIES

• Acid pKa: 19.331928
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42261553
• LogD (pH = 7.4): 0.42261553
• Log P: 0.42261553
• Molar Refractivity: 61.688 cm^3
• Polarizability: 25.343267 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false