N-(4-bromo-3-methylphenyl)methanesulfonamide

• ChemBase ID: 264310
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)Br)C)C
• Canonical SMILES: Brc1ccc(cc1C)NS(=O)(=O)C
• InChI: InChI=1S/C8H10BrNO2S/c1-6-5-7(3-4-8(6)9)10-13(2,11)12/h3-5,10H,1-2H3
• InChIKey: GSIVQZPQVOVJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)methanesulfonamide
• Synonyms: N-(4-bromo-3-methylphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD01213918
• PubChem SID: 164320220
• PubChem CID: 772005

CALCULATED PROPERTIES

• Acid pKa: 9.893764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6285435
• LogD (pH = 7.4): 1.6273268
• Log P: 1.628559
• Molar Refractivity: 55.4052 cm^3
• Polarizability: 22.147839 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%