5-bromo-2-methylbenzene-1-sulfonamide

• ChemBase ID: 242212
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(c1cc(ccc1C)Br)N
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C7H8BrNO2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: FXNSWDXUWUJLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2-methylbenzenesulfonamide
• Synonyms: 5-bromo-2-methylbenzenesulfonamide

Database IDs

• CAS Number: 56919-16-5
• MDL Number: MFCD06368826
• PubChem SID: 164298122
• PubChem CID: 2446821

CALCULATED PROPERTIES

• Acid pKa: 9.764573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8614297
• LogD (pH = 7.4): 1.8597926
• Log P: 1.8614506
• Molar Refractivity: 50.8799 cm^3
• Polarizability: 20.315111 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%