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

• ChemBase ID: 113186
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1c([N+](=O)[O-])cccc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O6S/c15-12(16)10-6-3-4-8-13(10)21(19,20)11-7-2-1-5-9(11)14(17)18/h1-2,5,7,10H,3-4,6,8H2,(H,15,16)
• InChIKey: HBPKKCWUSYDGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130178-54-0
• MDL Number: MFCD00720132
• PubChem SID: 162097783
• PubChem CID: 2769962

CALCULATED PROPERTIES

• Acid pKa: 2.5531938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3395185
• LogD (pH = 7.4): -2.0021288
• Log P: 1.5069187
• Molar Refractivity: 73.3059 cm^3
• Polarizability: 28.51943 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.185

Product Information

• Purity: 95%; 95+%