1-(2-nitrobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 113185
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)9-4-3-7-13(8-9)21(19,20)11-6-2-1-5-10(11)14(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
• InChIKey: MJEHEGPWQFISSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-nitrobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-Nitrophenyl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00726746
• PubChem SID: 162097963
• PubChem CID: 2769961

CALCULATED PROPERTIES

• Acid pKa: 2.9781404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.286826
• LogD (pH = 7.4): -2.2814987
• Log P: 1.195631
• Molar Refractivity: 73.5619 cm^3
• Polarizability: 28.519522 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+%