2-[5-(piperidine-1-sulfonyl)thiophen-2-yl]acetic acid

• ChemBase ID: 228510
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S(=O)(=O)(c1sc(CC(=O)O)cc1)N1CCCCC1
• Canonical SMILES: OC(=O)Cc1ccc(s1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H15NO4S2/c13-10(14)8-9-4-5-11(17-9)18(15,16)12-6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,13,14)
• InChIKey: GHZRQYVOINPTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(piperidine-1-sulfonyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(piperidine-1-sulfonyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(Piperidine-1-sulfonyl)-thiophen-2-yl]-acetic acid

Database IDs

• MDL Number: MFCD03147290
• PubChem SID: 164284420
• PubChem CID: 3837253

CALCULATED PROPERTIES

• Acid pKa: 3.6603956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24344145
• LogD (pH = 7.4): -1.7273772
• Log P: 1.5936205
• Molar Refractivity: 67.5087 cm^3
• Polarizability: 27.108042 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%