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

• ChemBase ID: 21975
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: c1c(cc(c(c1)N1CCC(CC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H18N2O6S/c1-2-23(21,22)11-3-4-12(13(9-11)16(19)20)15-7-5-10(6-8-15)14(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)
• InChIKey: FGIGIBBLTMASSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692397
• PubChem SID: 160985282
• PubChem CID: 26967555

CALCULATED PROPERTIES

• Acid pKa: 3.05354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.97017694
• LogD (pH = 7.4): -2.0242372
• Log P: 1.4436902
• Molar Refractivity: 84.8624 cm^3
• Polarizability: 32.15551 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

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