(2-bromo-4-nitrophenyl)methanesulfonamide

• ChemBase ID: 273384
• Molecular Formular: C7H7BrN2O4S
• Molecular Mass: 295.11048
• Monoisotopic Mass: 293.93098971
• SMILES: S(=O)(=O)(Cc1c(cc([N+](=O)[O-])cc1)Br)N
• Canonical SMILES: Brc1cc(ccc1CS(=O)(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H7BrN2O4S/c8-7-3-6(10(11)12)2-1-5(7)4-15(9,13)14/h1-3H,4H2,(H2,9,13,14)
• InChIKey: NJEXZIQIPXGKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4-nitrophenyl)methanesulfonamide
• IUPAC Traditional name: (2-bromo-4-nitrophenyl)methanesulfonamide
• Synonyms: (2-bromo-4-nitrophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12783444
• PubChem SID: 164329294
• PubChem CID: 51892336

CALCULATED PROPERTIES

• Acid pKa: 9.962905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0501363
• LogD (pH = 7.4): 1.0490986
• Log P: 1.0501497
• Molar Refractivity: 57.7508 cm^3
• Polarizability: 22.529911 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%