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

• ChemBase ID: 232743
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)9-2-1-7-13(8-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)
• InChIKey: NEGZMRXQWUTVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00724638
• PubChem SID: 164288653
• PubChem CID: 3107293

CALCULATED PROPERTIES

• Acid pKa: 3.0478141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.223177
• LogD (pH = 7.4): -2.2730026
• Log P: 1.195631
• Molar Refractivity: 73.5619 cm^3
• Polarizability: 28.515318 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.483

Product Information

• Purity: 95%