3-trifluoromethanesulfonylaniline

• ChemBase ID: 97716
• Molecular Formular: C7H6F3NO2S
• Molecular Mass: 225.1882496
• Monoisotopic Mass: 225.0071341
• SMILES: Nc1cc(ccc1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
• InChIKey: LZYNHEOVZMLXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-trifluoromethanesulfonylaniline
• IUPAC Traditional name: 3-trifluoromethanesulfonylaniline
• Synonyms: 3-Aminophenyl trifluoromethyl sulphone; 3-[(Trifluoromethyl)sulphonyl]aniline 98%

Database IDs

• CAS Number: 426-59-5
• MDL Number: MFCD00792413
• PubChem SID: 162084279
• PubChem CID: 2735943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.092963
• LogD (pH = 7.4): 2.093038
• Log P: 2.093039
• Molar Refractivity: 44.592 cm^3
• Polarizability: 17.028372 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C

Safety Information

• Storage Warning: Toxic/Irritant/Light Sensitive/Keep Cold