1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 113464
• Molecular Formular: C10H12ClNO4S2
• Molecular Mass: 309.78958
• Monoisotopic Mass: 308.98962755
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H12ClNO4S2/c11-8-3-4-9(17-8)18(15,16)12-5-1-2-7(6-12)10(13)14/h3-4,7H,1-2,5-6H2,(H,13,14)
• InChIKey: YUBGCBIDDMVVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chlorothiophen-2-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-Chloro-2-thienyl)sulfonyl]piperidine-3-carboxylic acid; 1-[(5-chlorothien-2-yl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02944037
• PubChem SID: 162098395
• PubChem CID: 2770845

CALCULATED PROPERTIES

• Acid pKa: 3.5864975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0637448
• LogD (pH = 7.4): -1.3755784
• Log P: 1.9721254
• Molar Refractivity: 66.4676 cm^3
• Polarizability: 27.312586 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.437

Product Information

• Purity: 95%; 95+%