1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-2-carbonyl chloride

• ChemBase ID: 116344
• Molecular Formular: C10H11Cl2NO3S2
• Molecular Mass: 328.23524
• Monoisotopic Mass: 326.95574058
• SMILES: S(=O)(=O)(N1C(C(=O)Cl)CCCC1)c1sc(cc1)Cl
• Canonical SMILES: ClC(=O)C1CCCCN1S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H11Cl2NO3S2/c11-8-4-5-9(17-8)18(15,16)13-6-2-1-3-7(13)10(12)14/h4-5,7H,1-3,6H2
• InChIKey: HLQOAYRKODEJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-2-carbonyl chloride
• IUPAC Traditional name: 1-(5-chlorothiophen-2-ylsulfonyl)piperidine-2-carbonyl chloride
• Synonyms: 1-[(5-Chloro-2-thienyl)sulfonyl]piperidine-2-carbonyl chloride

Database IDs

• MDL Number: MFCD09743231
• PubChem SID: 162101665
• PubChem CID: 45496415

CALCULATED PROPERTIES

• Acid pKa: 18.725227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8167427
• LogD (pH = 7.4): 2.8167427
• Log P: 2.8167427
• Molar Refractivity: 70.0701 cm^3
• Polarizability: 28.738144 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.955

Product Information

• Purity: 95+%