4-trifluoromethanesulfinylaniline

• ChemBase ID: 277637
• Molecular Formular: C7H6F3NOS
• Molecular Mass: 209.1888496
• Monoisotopic Mass: 209.01221948
• SMILES: C(S(=O)c1ccc(N)cc1)(F)(F)F
• Canonical SMILES: FC(S(=O)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C7H6F3NOS/c8-7(9,10)13(12)6-3-1-5(11)2-4-6/h1-4H,11H2
• InChIKey: KVWKPVIFLYKWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-trifluoromethanesulfinylaniline
• IUPAC Traditional name: 4-trifluoromethanesulfinylaniline
• Synonyms: 4-(trifluoromethane)sulfinylaniline

Database IDs

• MDL Number: MFCD01009709
• PubChem SID: 164333547
• PubChem CID: 2354794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9859389
• LogD (pH = 7.4): 1.9861425
• Log P: 1.9861451
• Molar Refractivity: 45.1156 cm^3
• Polarizability: 16.360172 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%