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

• ChemBase ID: 113191
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)11-6-1-2-7-13(11)21(19,20)10-5-3-4-9(8-10)14(17)18/h3-5,8,11H,1-2,6-7H2,(H,15,16)
• InChIKey: CHGFLZJPAZABLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728267
• PubChem SID: 162098430
• PubChem CID: 2769967

CALCULATED PROPERTIES

• Acid pKa: 2.5171041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3678393
• LogD (pH = 7.4): -2.0037222
• Log P: 1.5069187
• Molar Refractivity: 73.3059 cm^3
• Polarizability: 28.514894 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.224

Product Information

• Purity: 95+%