4-bromo-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 280777
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(c1c(c(c(cc1)Br)C)C)N
• Canonical SMILES: Brc1ccc(c(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C8H10BrNO2S/c1-5-6(2)8(13(10,11)12)4-3-7(5)9/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: BCJRHJJIVUFJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-2,3-dimethylbenzenesulfonamide
• Synonyms: 4-bromo-2,3-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD20441593
• PubChem SID: 180666308
• PubChem CID: 21938548

CALCULATED PROPERTIES

• Acid pKa: 9.922147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3748574
• LogD (pH = 7.4): 2.3737178
• Log P: 2.374872
• Molar Refractivity: 55.9211 cm^3
• Polarizability: 22.050747 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%