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

• ChemBase ID: 241242
• Molecular Formular: C16H17NO4S2
• Molecular Mass: 351.44048
• Monoisotopic Mass: 351.05990003
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1cccs1)c1ccccc1
• InChI: InChI=1S/C16H17NO4S2/c18-15(19)16(13-5-2-1-3-6-13)8-10-17(11-9-16)23(20,21)14-7-4-12-22-14/h1-7,12H,8-11H2,(H,18,19)
• InChIKey: USLPKEZSWWUSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenyl-1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-phenyl-1-(thien-2-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06364928
• PubChem SID: 164297152
• PubChem CID: 2564272

CALCULATED PROPERTIES

• Acid pKa: 3.951242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1796494
• LogD (pH = 7.4): -0.45036954
• Log P: 2.7359955
• Molar Refractivity: 87.2529 cm^3
• Polarizability: 34.773655 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%