1-(4-methoxybenzenesulfonyl)piperidine-4-carbonyl chloride

• ChemBase ID: 116340
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(N1CCC(C(=O)Cl)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)Cl
• InChI: InChI=1S/C13H16ClNO4S/c1-19-11-2-4-12(5-3-11)20(17,18)15-8-6-10(7-9-15)13(14)16/h2-5,10H,6-9H2,1H3
• InChIKey: VITJTZFQVHVEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)piperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)piperidine-4-carbonyl chloride
• Synonyms: 1-[(4-Methoxyphenyl)sulfonyl]piperidine-4-carbonyl chloride

Database IDs

• MDL Number: MFCD09743227
• PubChem SID: 162101782
• PubChem CID: 42281716

CALCULATED PROPERTIES

• Acid pKa: 19.242874
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4753977
• LogD (pH = 7.4): 1.4753977
• Log P: 1.4753977
• Molar Refractivity: 76.7129 cm^3
• Polarizability: 30.474098 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.49

Product Information

• Purity: 95+%