3,5-difluoro-4-methanesulfonylaniline

• ChemBase ID: 269119
• Molecular Formular: C7H7F2NO2S
• Molecular Mass: 207.1977864
• Monoisotopic Mass: 207.01655591
• SMILES: S(=O)(=O)(c1c(cc(cc1F)N)F)C
• Canonical SMILES: Fc1cc(N)cc(c1S(=O)(=O)C)F
• InChI: InChI=1S/C7H7F2NO2S/c1-13(11,12)7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3
• InChIKey: JPKXSAJMHXZVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-methanesulfonylaniline
• IUPAC Traditional name: 3,5-difluoro-4-methanesulfonylaniline
• Synonyms: 3,5-difluoro-4-methanesulfonylaniline

Database IDs

• MDL Number: MFCD12784744
• PubChem SID: 164325029
• PubChem CID: 50989317

CALCULATED PROPERTIES

• Acid pKa: 18.92951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27002975
• LogD (pH = 7.4): 0.27003226
• Log P: 0.2700323
• Molar Refractivity: 45.1948 cm^3
• Polarizability: 17.047325 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.443

Product Information

• Purity: 95%