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

• ChemBase ID: 116338
• Molecular Formular: C12H13Cl2NO3S
• Molecular Mass: 322.20752
• Monoisotopic Mass: 320.99931964
• SMILES: S(=O)(=O)(N1CCC(C(=O)Cl)CC1)c1ccc(cc1)Cl
• Canonical SMILES: ClC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13Cl2NO3S/c13-10-1-3-11(4-2-10)19(17,18)15-7-5-9(6-8-15)12(14)16/h1-4,9H,5-8H2
• InChIKey: DMMYDQSKAOUFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743225
• PubChem SID: 162102224
• PubChem CID: 42281714

CALCULATED PROPERTIES

• Acid pKa: 19.242874
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2371137
• LogD (pH = 7.4): 2.2371137
• Log P: 2.2371137
• Molar Refractivity: 75.0545 cm^3
• Polarizability: 29.86702 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.126

Product Information

• Purity: 95+%