1-[4-(piperidine-1-sulfonyl)phenyl]ethan-1-one

• ChemBase ID: 231160
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17NO3S/c1-11(15)12-5-7-13(8-6-12)18(16,17)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
• InChIKey: MIBYJBHDWBZZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperidine-1-sulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(piperidine-1-sulfonyl)phenyl]ethanone
• Synonyms: 1-[4-(Piperidine-1-sulfonyl)-phenyl]-ethanone

Database IDs

• CAS Number: 58722-34-2
• MDL Number: MFCD00579882
• PubChem SID: 164287070
• PubChem CID: 750364

CALCULATED PROPERTIES

• Acid pKa: 15.675832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4346423
• LogD (pH = 7.4): 1.4346423
• Log P: 1.4346423
• Molar Refractivity: 70.5541 cm^3
• Polarizability: 27.829916 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 142°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%