3-fluoro-4-methanesulfonylbenzonitrile

• ChemBase ID: 98738
• Molecular Formular: C8H6FNO2S
• Molecular Mass: 199.2021432
• Monoisotopic Mass: 199.01032766
• SMILES: N#Cc1cc(c(cc1)S(=O)(=O)C)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)S(=O)(=O)C
• InChI: InChI=1S/C8H6FNO2S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• InChIKey: SQGBJSGRIDYZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185946-05-8
• MDL Number: MFCD12922838
• PubChem SID: 162085110
• PubChem CID: 45933705

CALCULATED PROPERTIES

• Acid pKa: 19.537827
• 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: 17.911879 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 146 - 148°C
• Hydrophobicity(logP): 0.414

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%