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

• ChemBase ID: 232825
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1cc([N+](=O)[O-])ccc1C
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O6S/c1-9-5-6-10(15(18)19)8-12(9)22(20,21)14-7-3-2-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
• InChIKey: SIFVIHYDTVKSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-methyl-5-nitrobenzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(2-methyl-5-nitrophenyl)sulfonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04623182
• PubChem SID: 164288735
• PubChem CID: 3338091

CALCULATED PROPERTIES

• Acid pKa: 2.6552374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7434515
• LogD (pH = 7.4): -1.4834559
• Log P: 2.02034
• Molar Refractivity: 78.3471 cm^3
• Polarizability: 30.261555 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%