4-methanesulfonyl-3-(trifluoromethyl)aniline

• ChemBase ID: 98799
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: MDHRVGGGCCSPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-methanesulfonyl-3-(trifluoromethyl)aniline
• Synonyms: 4-(Methylsulphonyl)-3-(trifluoromethyl)aniline; 4-Amino-2-(trifluoromethyl)phenyl methyl sulphone; 5-Amino-2-(methylsulphonyl)benzotrifluoride

Database IDs

• MDL Number: MFCD12807191
• PubChem SID: 162085164
• PubChem CID: 22316682

CALCULATED PROPERTIES

• Acid pKa: 19.679213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8624614
• LogD (pH = 7.4): 0.8624767
• Log P: 0.8624769
• Molar Refractivity: 50.7357 cm^3
• Polarizability: 18.795462 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-141°C

Safety Information

• Storage Warning: Irritant/Light Sensitive