4-bromo-N-methylbenzene-1-sulfonamide

• ChemBase ID: 89957
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: Brc1ccc(cc1)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C7H8BrNO2S/c1-9-12(10,11)7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: ZAHMEHGOFNLRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-methylbenzenesulfonamide
• Synonyms: 4-Bromo-N-methylbenzenesulphonamide 98%; 4-BROMO-N-METHYLBENZENESULPHONAMIDE

Database IDs

• CAS Number: 703-12-8
• MDL Number: MFCD00993162
• PubChem SID: 162076812
• PubChem CID: 101215

CALCULATED PROPERTIES

• Acid pKa: 9.633386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.571677
• LogD (pH = 7.4): 1.5694644
• Log P: 1.5717052
• Molar Refractivity: 50.7354 cm^3
• Polarizability: 20.382027 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%