1-(thiophene-2-sulfonyl)piperidin-4-one

• ChemBase ID: 262684
• Molecular Formular: C9H11NO3S2
• Molecular Mass: 245.31854
• Monoisotopic Mass: 245.01803522
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C9H11NO3S2/c11-8-3-5-10(6-4-8)15(12,13)9-2-1-7-14-9/h1-2,7H,3-6H2
• InChIKey: MVZWGORBAVDWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperidin-4-one
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperidin-4-one
• Synonyms: 1-(thiophene-2-sulfonyl)piperidin-4-one

Database IDs

• MDL Number: MFCD09950660
• PubChem SID: 164318594
• PubChem CID: 10776779

CALCULATED PROPERTIES

• Acid pKa: 18.516815
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95602995
• LogD (pH = 7.4): 0.95602995
• Log P: 0.95602995
• Molar Refractivity: 56.7504 cm^3
• Polarizability: 22.953161 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%