1-(2-chloro-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 228489
• Molecular Formular: C12H13ClN2O6S
• Molecular Mass: 348.75942
• Monoisotopic Mass: 348.01828483
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H13ClN2O6S/c13-10-2-1-9(15(18)19)7-11(10)22(20,21)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: ITHNGHSSVLLIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Chloro-5-nitro-benzenesulfonyl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02699823
• PubChem SID: 164284399
• PubChem CID: 3861246

CALCULATED PROPERTIES

• Acid pKa: 3.0042658
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.81491876
• LogD (pH = 7.4): -1.8303152
• Log P: 1.6437682
• Molar Refractivity: 78.5207 cm^3
• Polarizability: 30.513159 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%