(2-bromophenyl)methanesulfonamide

• ChemBase ID: 285226
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(Cc1c(Br)cccc1)N
• Canonical SMILES: Brc1ccccc1CS(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO2S/c8-7-4-2-1-3-6(7)5-12(9,10)11/h1-4H,5H2,(H2,9,10,11)
• InChIKey: XOHYLTHDHSCAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)methanesulfonamide
• IUPAC Traditional name: (2-bromophenyl)methanesulfonamide
• Synonyms: (2-bromophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD09800674
• PubChem SID: 180670757
• PubChem CID: 22141384

CALCULATED PROPERTIES

• Acid pKa: 10.264201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1101588
• LogD (pH = 7.4): 1.1096399
• Log P: 1.1101655
• Molar Refractivity: 50.4261 cm^3
• Polarizability: 20.413916 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.137

Product Information

• Purity: 95%