6-methanesulfonylpyridine-3-carbonitrile

• ChemBase ID: 51522
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: S(=O)(=O)(c1ncc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C7H6N2O2S/c1-12(10,11)7-3-2-6(4-8)5-9-7/h2-3,5H,1H3
• InChIKey: MCWUYKLVNZNIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-methanesulfonylpyridine-3-carbonitrile
• Synonyms: 6-(Methylsulfonyl)nicotinonitrile

Database IDs

• CAS Number: 66154-68-5
• MDL Number: MFCD16622798
• PubChem SID: 162056285
• PubChem CID: 12466164

CALCULATED PROPERTIES

• Acid pKa: 19.393822
• 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: 17.308575 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%