1-(4-chloro-3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 41929
• Molecular Formular: C12H13ClN2O6S
• Molecular Mass: 348.75942
• Monoisotopic Mass: 348.01828483
• SMILES: C1CN(CCC1C(=O)O)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H13ClN2O6S/c13-10-2-1-9(7-11(10)15(18)19)22(20,21)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: BKHPZXDFWAGBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD03787468
• PubChem SID: 162046692
• PubChem CID: 2764188

CALCULATED PROPERTIES

• Acid pKa: 2.8934748
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9148392
• LogD (pH = 7.4): -1.8421837
• Log P: 1.6437682
• Molar Refractivity: 78.5207 cm^3
• Polarizability: 30.519049 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-142°C; 140 - 142 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%