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

• ChemBase ID: 21976
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: c1c(cc(c(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1C(=O)O
• InChI: InChI=1S/C14H18N2O6S/c1-2-23(21,22)10-6-7-11(13(9-10)16(19)20)15-8-4-3-5-12(15)14(17)18/h6-7,9,12H,2-5,8H2,1H3,(H,17,18)
• InChIKey: PFVBSCVQHUEIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692398
• PubChem SID: 160985283
• PubChem CID: 44119746

CALCULATED PROPERTIES

• Acid pKa: 2.832824
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7013446
• LogD (pH = 7.4): -1.5804973
• Log P: 1.9108853
• Molar Refractivity: 84.4524 cm^3
• Polarizability: 32.154987 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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