1-(thiophene-2-sulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 258765
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1sccc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H13NO4S2/c12-10(13)8-4-1-2-6-11(8)17(14,15)9-5-3-7-16-9/h3,5,7-8H,1-2,4,6H2,(H,12,13)
• InChIKey: ZBEIRSLDHWRLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(thiophene-2-sulfonyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09045837
• PubChem SID: 164314675
• PubChem CID: 12096457

CALCULATED PROPERTIES

• Acid pKa: 3.3048627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.664867
• LogD (pH = 7.4): -1.911694
• Log P: 1.5133724
• Molar Refractivity: 62.2469 cm^3
• Polarizability: 25.290298 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%