1-(propane-1-sulfonyl)piperidin-4-one

• ChemBase ID: 306450
• Molecular Formular: C8H15NO3S
• Molecular Mass: 205.2746
• Monoisotopic Mass: 205.07726435
• SMILES: S(=O)(=O)(N1CCC(=O)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C8H15NO3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h2-7H2,1H3
• InChIKey: IQVPDHSSLFILML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)piperidin-4-one
• IUPAC Traditional name: 1-(propane-1-sulfonyl)piperidin-4-one
• Synonyms: 1-(propylsulfonyl)piperidin-4-one

Database IDs

• CAS Number: 145729-18-6
• MDL Number: MFCD09927847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07341449
• LogD (pH = 7.4): -0.07341449
• Log P: -0.07341449
• Molar Refractivity: 49.7321 cm^3
• Polarizability: 20.191349 Å^3
• Polar Surface Area: 54.45 Å^2