4-fluoro-3-methanesulfonylbenzonitrile

• ChemBase ID: 94951
• Molecular Formular: C8H6FNO2S
• Molecular Mass: 199.2021432
• Monoisotopic Mass: 199.01032766
• SMILES: S(=O)(=O)(c1c(ccc(c1)C#N)F)C
• Canonical SMILES: N#Cc1ccc(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C8H6FNO2S/c1-13(11,12)8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
• InChIKey: JMZCNAGTOOCXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonylbenzonitrile
• IUPAC Traditional name: 4-fluoro-3-methanesulfonylbenzonitrile
• Synonyms: 5-Cyano-2-fluorophenyl methyl sulphone; 4-Fluoro-3-(methylsulphonyl)benzonitrile 97%

Database IDs

• MDL Number: MFCD08458081
• PubChem SID: 162081603
• PubChem CID: 26985429

CALCULATED PROPERTIES

• Acid pKa: 19.53045
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8123525
• LogD (pH = 7.4): 0.8123525
• Log P: 0.8123525
• Molar Refractivity: 45.9996 cm^3
• Polarizability: 17.911118 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128.9-130.2°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant