1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 13153
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H13NO4S2/c12-10(13)8-3-5-11(6-4-8)17(14,15)9-2-1-7-16-9/h1-2,7-8H,3-6H2,(H,12,13)
• InChIKey: UHLPQMBGBPAJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Thienylsulfonyl)piperidine-4-carboxylic acid; 1-(Thiophene-2-sulfonyl)-piperidine-4-carboxylic acid

Database IDs

• CAS Number: 327971-19-7
• MDL Number: MFCD01925604
• PubChem SID: 160976460
• PubChem CID: 2770155

CALCULATED PROPERTIES

• Acid pKa: 3.7479784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70627403
• LogD (pH = 7.4): -2.2393253
• Log P: 1.0461773
• Molar Refractivity: 62.6569 cm^3
• Polarizability: 25.290308 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Partition Coefficient: 0.147
• Hydrophobicity(logP): 0.734

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%