2-methanesulfonyl-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 98504
• Molecular Formular: C9H6F3NO2S
• Molecular Mass: 249.2096496
• Monoisotopic Mass: 249.0071341
• SMILES: S(=O)(=O)(c1c(cc(cc1)C(F)(F)F)C#N)C
• Canonical SMILES: N#Cc1cc(ccc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2S/c1-16(14,15)8-3-2-7(9(10,11)12)4-6(8)5-13/h2-4H,1H3
• InChIKey: LWMHTNWNGBLUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606312
• PubChem SID: 162084924
• PubChem CID: 71299642

CALCULATED PROPERTIES

• Acid pKa: 19.596344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5474991
• LogD (pH = 7.4): 1.5474991
• Log P: 1.5474991
• Molar Refractivity: 51.7569 cm^3
• Polarizability: 19.490698 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant