1-methanesulfonylpiperidin-4-one

• ChemBase ID: 77823
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: N1(S(=O)(=O)C)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C6H11NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H2,1H3
• InChIKey: RTBFRGCFXZNCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidin-4-one
• IUPAC Traditional name: 1-methanesulfonylpiperidin-4-one
• Synonyms: 1-(Methylsulphonyl)-4-oxopiperidine; 1-(Methylsulphonyl)piperidin-4-one; 1-N-(Methylsulfonyl)-4-piperidinone; 1-methanesulfonylpiperidin-4-one

Database IDs

• CAS Number: 218780-53-1
• MDL Number: MFCD08061935
• PubChem SID: 162042677
• PubChem CID: 12072029

CALCULATED PROPERTIES

• Acid pKa: 18.521893
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1049341
• LogD (pH = 7.4): -1.1049341
• Log P: -1.1049341
• Molar Refractivity: 40.3357 cm^3
• Polarizability: 16.548018 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.456

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 95+%