4-(2-bromoacetyl)benzene-1-sulfonamide

• ChemBase ID: 257301
• Molecular Formular: C8H8BrNO3S
• Molecular Mass: 278.12302
• Monoisotopic Mass: 276.94082612
• SMILES: S(=O)(=O)(c1ccc(C(=O)CBr)cc1)N
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H8BrNO3S/c9-5-8(11)6-1-3-7(4-2-6)14(10,12)13/h1-4H,5H2,(H2,10,12,13)
• InChIKey: CYXRPWCLRVINRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-bromoacetyl)benzenesulfonamide
• Synonyms: 4-(bromoacetyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD08689427
• PubChem SID: 164313211
• PubChem CID: 11832723

CALCULATED PROPERTIES

• Acid pKa: 9.8812065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8597472
• LogD (pH = 7.4): 0.85849494
• Log P: 0.8597632
• Molar Refractivity: 56.3554 cm^3
• Polarizability: 22.266172 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%