3-bromo-4-methylbenzene-1-sulfonamide

• ChemBase ID: 75617
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)Br)N
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: CFMBNGJNYNLPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-4-methylbenzenesulfonamide
• Synonyms: 3-Bromo-4-methylbenzenesulphonamide

Database IDs

• CAS Number: 210824-69-4
• MDL Number: MFCD09801033
• PubChem SID: 162040535
• PubChem CID: 18400117

CALCULATED PROPERTIES

• Acid pKa: 9.811381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8614318
• LogD (pH = 7.4): 1.8599616
• Log P: 1.8614506
• Molar Refractivity: 50.8799 cm^3
• Polarizability: 20.315063 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant