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

• ChemBase ID: 122205
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)9-3-2-6-13(8-9)21(19,20)11-5-1-4-10(7-11)14(17)18/h1,4-5,7,9H,2-3,6,8H2,(H,15,16)
• InChIKey: AVATZSJXFSPYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728268
• PubChem SID: 162216558
• PubChem CID: 2769966

CALCULATED PROPERTIES

• Acid pKa: 2.9420643
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3194458
• LogD (pH = 7.4): -2.285447
• Log P: 1.195631
• Molar Refractivity: 73.5619 cm^3
• Polarizability: 28.514988 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%