1-(2-methanesulfonyl-4-nitrophenyl)piperidine-2-carboxylic acid

• ChemBase ID: 22009
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: c1c(cc(c(c1)N1CCCCC1C(=O)O)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O6S/c1-22(20,21)12-8-9(15(18)19)5-6-10(12)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
• InChIKey: OHEKVEUTJSYDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-2-carboxylic acid
• Synonyms: 1-[2-(Methylsulfonyl)-4-nitrophenyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08692416
• PubChem SID: 160985316
• PubChem CID: 44119754

CALCULATED PROPERTIES

• Acid pKa: 2.8713295
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1763945
• LogD (pH = 7.4): -2.086127
• Log P: 1.4018881
• Molar Refractivity: 79.7868 cm^3
• Polarizability: 30.335648 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false