4-(4-bromophenyl)benzene-1-sulfonamide

• ChemBase ID: 246932
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: S(=O)(=O)(c1ccc(c2ccc(cc2)Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H10BrNO2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,(H2,14,15,16)
• InChIKey: MPOYZWHWJKUBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20230139
• PubChem SID: 164302842
• PubChem CID: 59097633

CALCULATED PROPERTIES

• Acid pKa: 10.239982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9952476
• LogD (pH = 7.4): 2.9946988
• Log P: 2.9952545
• Molar Refractivity: 70.9749 cm^3
• Polarizability: 29.25735 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%