1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine-3-carboxylic acid

• ChemBase ID: 21972
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: c1c(cc(c(c1)N1CC(CCC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O6S/c1-2-23(21,22)11-5-6-12(13(8-11)16(19)20)15-7-3-4-10(9-15)14(17)18/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,18)
• InChIKey: PNSGHZFVLAAZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]piperidine-3-carboxylic acid
• Synonyms: 1-[4-(Ethylsulfonyl)-2-nitrophenyl]piperidine-3-carboxylic acid; 1-[4-(Ethylsulphonyl)-2-nitrophenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08692394
• PubChem SID: 160985279
• PubChem CID: 44119747

CALCULATED PROPERTIES

• Acid pKa: 2.9454598
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.91251236
• LogD (pH = 7.4): -1.8811319
• Log P: 1.5995977
• Molar Refractivity: 84.7084 cm^3
• Polarizability: 32.15548 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false