1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-4-carbonyl chloride

• ChemBase ID: 116334
• Molecular Formular: C10H11Cl2NO3S2
• Molecular Mass: 328.23524
• Monoisotopic Mass: 326.95574058
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(C(=O)Cl)CC1
• Canonical SMILES: ClC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H11Cl2NO3S2/c11-8-1-2-9(17-8)18(15,16)13-5-3-7(4-6-13)10(12)14/h1-2,7H,3-6H2
• InChIKey: NOSDWAQCNLECBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-(5-chlorothiophen-2-ylsulfonyl)piperidine-4-carbonyl chloride
• Synonyms: 1-[(5-Chloro-2-thienyl)sulfonyl]piperidine-4-carbonyl chloride

Database IDs

• MDL Number: MFCD09743222
• PubChem SID: 162101535
• PubChem CID: 42281711

CALCULATED PROPERTIES

• Acid pKa: 19.242168
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3495476
• LogD (pH = 7.4): 2.3495476
• Log P: 2.3495476
• Molar Refractivity: 70.4801 cm^3
• Polarizability: 28.736683 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.337

Product Information

• Purity: 95+%