2-bromo-4-methanesulfonylaniline

• ChemBase ID: 261968
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)Br)C
• Canonical SMILES: Nc1ccc(cc1Br)S(=O)(=O)C
• InChI: InChI=1S/C7H8BrNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
• InChIKey: BZKULEPZXDVWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methanesulfonylaniline
• IUPAC Traditional name: 2-bromo-4-methanesulfonylaniline
• Synonyms: 2-bromo-4-methanesulfonylaniline

Database IDs

• MDL Number: MFCD09800837
• PubChem SID: 164317878
• PubChem CID: 20134402

CALCULATED PROPERTIES

• Acid pKa: 18.784962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7533714
• LogD (pH = 7.4): 0.7533809
• Log P: 0.753381
• Molar Refractivity: 52.3848 cm^3
• Polarizability: 20.391195 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%