1-(4-nitrobenzenesulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 232744
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)11-3-1-2-8-13(11)21(19,20)10-6-4-9(5-7-10)14(17)18/h4-7,11H,1-3,8H2,(H,15,16)
• InChIKey: XIEJNYFIRWWUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(4-nitrophenyl)sulfonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00718652
• PubChem SID: 164288654
• PubChem CID: 3107292

CALCULATED PROPERTIES

• Acid pKa: 2.5197484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3657815
• LogD (pH = 7.4): -2.0036097
• Log P: 1.5069187
• Molar Refractivity: 73.3059 cm^3
• Polarizability: 28.515228 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%