(4-bromophenyl)methanesulfonamide

• ChemBase ID: 284040
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(Cc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)CS(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2,(H2,9,10,11)
• InChIKey: UMWAULCQIJRMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methanesulfonamide
• IUPAC Traditional name: (4-bromophenyl)methanesulfonamide
• Synonyms: (4-bromophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12776301
• PubChem SID: 180669571
• PubChem CID: 12024987

CALCULATED PROPERTIES

• Acid pKa: 10.988237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1101642
• LogD (pH = 7.4): 1.1100662
• Log P: 1.1101655
• Molar Refractivity: 50.4261 cm^3
• Polarizability: 20.413132 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.137

Product Information

• Purity: 95%