2-methanesulfonyl-1-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 10070
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1cnccc1C(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(c1ccncc1)CS(=O)(=O)C
• InChI: InChI=1S/C8H9NO3S/c1-13(11,12)6-8(10)7-2-4-9-5-3-7/h2-5H,6H2,1H3
• InChIKey: FKRAJFAPFLYOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-(pyridin-4-yl)ethanone
• Synonyms: 4-(2-Methylsulphonylacetyl)pyridine; 2-Methylsulfonyl-1-(pyridin-4-yl)ethanone

Database IDs

• CAS Number: 27302-94-9
• MDL Number: MFCD01941302
• PubChem SID: 160973377
• PubChem CID: 2736969

CALCULATED PROPERTIES

• Acid pKa: 3.9917922
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.369739
• LogD (pH = 7.4): -3.5937262
• Log P: -1.0975709
• Molar Refractivity: 48.0288 cm^3
• Polarizability: 19.239557 Å^3
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false