1-bromo-3-[(3-bromophenyl)methanesulfonylmethyl]benzene

• ChemBase ID: 70226
• Molecular Formular: C14H12Br2O2S
• Molecular Mass: 404.11688
• Monoisotopic Mass: 401.89247462
• SMILES: S(=O)(=O)(Cc1cc(ccc1)Br)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)CS(=O)(=O)Cc1cccc(c1)Br
• InChI: InChI=1S/C14H12Br2O2S/c15-13-5-1-3-11(7-13)9-19(17,18)10-12-4-2-6-14(16)8-12/h1-8H,9-10H2
• InChIKey: BZQCDIOVYZYASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-[(3-bromophenyl)methanesulfonylmethyl]benzene
• IUPAC Traditional name: 1-bromo-3-[(3-bromophenyl)methanesulfonylmethyl]benzene
• Synonyms: 3-Bromophenylmethyl sulphone

Database IDs

• CAS Number: 34896-80-5
• PubChem SID: 162035949
• PubChem CID: 53443392

CALCULATED PROPERTIES

• Acid pKa: 18.558428
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9898582
• LogD (pH = 7.4): 3.9898582
• Log P: 3.9898582
• Molar Refractivity: 84.8378 cm^3
• Polarizability: 33.4374 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%