2-trifluoromethanesulfonylaniline

• ChemBase ID: 265288
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: S(=O)(=O)(c1c(N)cccc1)C(F)(F)F
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-4-2-1-3-5(6)11/h1-4H,11H2
• InChIKey: IVCPCVYYLSLUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-trifluoromethanesulfonylaniline
• IUPAC Traditional name: 2-trifluoromethanesulfonylaniline
• Synonyms: 2-(trifluoromethane)sulfonylaniline

Database IDs

• MDL Number: MFCD12174236
• PubChem SID: 164321198
• PubChem CID: 18974366

CALCULATED PROPERTIES

• Acid pKa: 17.02294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.093036
• LogD (pH = 7.4): 2.093039
• Log P: 2.093039
• Molar Refractivity: 44.592 cm^3
• Polarizability: 17.029871 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.883

Product Information

• Purity: 95%