5-bromo-2-fluoro-4-methanesulfonylaniline

• ChemBase ID: 22548
• Molecular Formular: C7H7BrFNO2S
• Molecular Mass: 268.1033832
• Monoisotopic Mass: 266.93648969
• SMILES: Nc1c(cc(c(c1)Br)S(=O)(=O)C)F
• Canonical SMILES: Nc1cc(Br)c(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C7H7BrFNO2S/c1-13(11,12)7-3-5(9)6(10)2-4(7)8/h2-3H,10H2,1H3
• InChIKey: AUABVVTVFCCXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-4-methanesulfonylaniline
• IUPAC Traditional name: 5-bromo-2-fluoro-4-methanesulfonylaniline
• Synonyms: 5-Bromo-2-fluoro-4-methylsulfonylaniline

Database IDs

• MDL Number: MFCD09842793
• PubChem SID: 160985855
• PubChem CID: 28306251

CALCULATED PROPERTIES

• Acid pKa: 15.845654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89608234
• LogD (pH = 7.4): 0.89608294
• Log P: 0.89608294
• Molar Refractivity: 52.6012 cm^3
• Polarizability: 20.26395 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false