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

• ChemBase ID: 113184
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)9-5-7-13(8-6-9)21(19,20)11-4-2-1-3-10(11)14(17)18/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: VWMFUYJYNRGYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00725417
• PubChem SID: 162098828
• PubChem CID: 2062905

CALCULATED PROPERTIES

• Acid pKa: 2.9459066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4718906
• LogD (pH = 7.4): -2.4409475
• Log P: 1.0397235
• Molar Refractivity: 73.7159 cm^3
• Polarizability: 28.519526 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.567

Product Information

• Purity: 95%; 95+%