1-(3,4-dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 250945
• Molecular Formular: C14H19NO6S
• Molecular Mass: 329.36876
• Monoisotopic Mass: 329.09330833
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H19NO6S/c1-20-12-4-3-11(9-13(12)21-2)22(18,19)15-7-5-10(6-8-15)14(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
• InChIKey: OCVQQQOCYVCMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3,4-dimethoxyphenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164306855
• PubChem CID: 754890

CALCULATED PROPERTIES

• Acid pKa: 3.1649983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5257056
• LogD (pH = 7.4): -2.667002
• Log P: 0.7843968
• Molar Refractivity: 79.3176 cm^3
• Polarizability: 31.604614 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%