1-[2-(methoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 232821
• Molecular Formular: C14H17NO6S
• Molecular Mass: 327.35288
• Monoisotopic Mass: 327.07765827
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H17NO6S/c1-21-14(18)11-4-2-3-5-12(11)22(19,20)15-8-6-10(7-9-15)13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)
• InChIKey: CFWJREFIAWGSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(methoxycarbonyl)benzenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[2-(methoxycarbonyl)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04627365
• PubChem SID: 164288731
• PubChem CID: 4985163

CALCULATED PROPERTIES

• Acid pKa: 3.1813102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1916133
• LogD (pH = 7.4): -2.3454564
• Log P: 1.1032163
• Molar Refractivity: 78.4165 cm^3
• Polarizability: 31.005169 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%