1-(3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 113190
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)9-4-6-13(7-5-9)21(19,20)11-3-1-2-10(8-11)14(17)18/h1-3,8-9H,4-7H2,(H,15,16)
• InChIKey: LEZIFGBWZUCLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-((3-nitrophenyl)sulfonyl)piperidine-4-carboxylic acid; 1-[(3-Nitrophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00726432
• PubChem SID: 162097798
• PubChem CID: 2769965

CALCULATED PROPERTIES

• Acid pKa: 3.0067344
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4167111
• LogD (pH = 7.4): -2.4340637
• Log P: 1.0397235
• Molar Refractivity: 73.7159 cm^3
• Polarizability: 28.514992 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.606

Product Information

• Purity: 95%; 95+%