1-bromo-N-bromomethanesulfonyl-N-(3,5-dichlorophenyl)methanesulfonamide

• ChemBase ID: 84173
• Molecular Formular: C8H7Br2Cl2NO4S2
• Molecular Mass: 475.98948
• Monoisotopic Mass: 472.75602907
• SMILES: N(c1cc(cc(c1)Cl)Cl)(S(=O)(=O)CBr)S(=O)(=O)CBr
• Canonical SMILES: BrCS(=O)(=O)N(S(=O)(=O)CBr)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H7Br2Cl2NO4S2/c9-4-18(14,15)13(19(16,17)5-10)8-2-6(11)1-7(12)3-8/h1-3H,4-5H2
• InChIKey: JBSLWRKLWFYJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-N-bromomethanesulfonyl-N-(3,5-dichlorophenyl)methanesulfonamide
• IUPAC Traditional name: 1-bromo-N-bromomethanesulfonyl-N-(3,5-dichlorophenyl)methanesulfonamide
• Synonyms: bromo-N-[(bromomethyl)sulphonyl]-N-(3,5-dichlorophenyl)methanesulphonamide

Database IDs

• MDL Number: MFCD00174735
• PubChem SID: 162071289
• PubChem CID: 2781582

CALCULATED PROPERTIES

• Acid pKa: 19.21202
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.955852
• LogD (pH = 7.4): 2.955852
• Log P: 2.955852
• Molar Refractivity: 80.9067 cm^3
• Polarizability: 33.53522 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true