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

• ChemBase ID: 231082
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O6S/c1-9-2-3-11(15(18)19)8-12(9)22(20,21)14-6-4-10(5-7-14)13(16)17/h2-3,8,10H,4-7H2,1H3,(H,16,17)
• InChIKey: UTHZMNVYGRPBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03957015
• PubChem SID: 164286992
• PubChem CID: 3749198

CALCULATED PROPERTIES

• Acid pKa: 3.1587849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7627668
• LogD (pH = 7.4): -1.89927
• Log P: 1.5531449
• Molar Refractivity: 78.7571 cm^3
• Polarizability: 30.26165 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%