2-methanesulfonylpyridine-4-carbonitrile

• ChemBase ID: 265498
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: S(=O)(=O)(c1nccc(C#N)c1)C
• Canonical SMILES: N#Cc1ccnc(c1)S(=O)(=O)C
• InChI: InChI=1S/C7H6N2O2S/c1-12(10,11)7-4-6(5-8)2-3-9-7/h2-4H,1H3
• InChIKey: BQLGCIUPZRALSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyridine-4-carbonitrile
• IUPAC Traditional name: 2-methanesulfonylpyridine-4-carbonitrile
• Synonyms: 2-methanesulfonylpyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD14705772
• PubChem SID: 164321408
• PubChem CID: 12466160

CALCULATED PROPERTIES

• Acid pKa: 19.384266
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04643565
• LogD (pH = 7.4): 0.04643565
• Log P: 0.04643565
• Molar Refractivity: 43.9398 cm^3
• Polarizability: 17.30723 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%