2-bromo-4-methylbenzene-1-sulfonamide

• ChemBase ID: 285308
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)Br)N
• Canonical SMILES: Cc1ccc(c(c1)Br)S(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO2S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: BCPOQLFZWUWLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-4-methylbenzenesulfonamide
• Synonyms: 2-bromo-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11104196
• PubChem SID: 180670839
• PubChem CID: 21326852

CALCULATED PROPERTIES

• Acid pKa: 9.418111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8614042
• LogD (pH = 7.4): 1.8577796
• Log P: 1.8614506
• Molar Refractivity: 50.8799 cm^3
• Polarizability: 20.318554 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%