1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-2-carboxylic acid

• ChemBase ID: 113465
• Molecular Formular: C10H12ClNO4S2
• Molecular Mass: 309.78958
• Monoisotopic Mass: 308.98962755
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1sc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H12ClNO4S2/c11-8-4-5-9(17-8)18(15,16)12-6-2-1-3-7(12)10(13)14/h4-5,7H,1-3,6H2,(H,13,14)
• InChIKey: DHYQCHGTXGSQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02944015
• PubChem SID: 162097910
• PubChem CID: 2770846

CALCULATED PROPERTIES

• Acid pKa: 3.1609533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030471884
• LogD (pH = 7.4): -1.1686487
• Log P: 2.283413
• Molar Refractivity: 66.2116 cm^3
• Polarizability: 27.312605 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.055

Product Information

• Purity: 95+%