3-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

• ChemBase ID: 264937
• Molecular Formular: C12H17NO5S2
• Molecular Mass: 319.39708
• Monoisotopic Mass: 319.05481465
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C12H17NO5S2/c14-7-4-9-3-1-2-6-13(9)20(17,18)10-5-8-19-11(10)12(15)16/h5,8-9,14H,1-4,6-7H2,(H,15,16)
• InChIKey: FGOCPFKNBYZDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[2-(2-hydroxyethyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylic acid
• Synonyms: 3-[2-(2-hydroxyethyl)piperidine-1-sulfonyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13656376
• PubChem SID: 164320847
• PubChem CID: 43329029

CALCULATED PROPERTIES

• Acid pKa: 3.0632555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.527511
• LogD (pH = 7.4): -2.5895
• Log P: 0.8770839
• Molar Refractivity: 75.1253 cm^3
• Polarizability: 29.603153 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.778

Product Information

• Purity: 95%