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

• ChemBase ID: 41430
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)9-5-7-13(8-6-9)21(19,20)11-3-1-10(2-4-11)14(17)18/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: XNSKDSWGZNOIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-Nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid; 1-(4-Nitro-benzenesulfonyl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01045658
• PubChem SID: 162046193
• PubChem CID: 737841

CALCULATED PROPERTIES

• Acid pKa: 3.1473083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2869056
• LogD (pH = 7.4): -2.4145365
• Log P: 1.0397235
• Molar Refractivity: 73.7159 cm^3
• Polarizability: 28.515324 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250 °C; 248-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%