2-({[5-(difluoromethoxy)-1H-1,3-benzodiazol-2-yl]sulfonyl}methyl)-3,4-dimethoxypyridin-1-ium-1-olate

• ChemBase ID: 176226
• Molecular Formular: C16H15F2N3O6S
• Molecular Mass: 415.3686064
• Monoisotopic Mass: 415.06496266
• SMILES: c1c(cc2c(c1)[nH]c(n2)S(=O)(=O)Cc1[n+](ccc(c1OC)OC)[O-])OC(F)F
• Canonical SMILES: COc1c(OC)cc[n+](c1CS(=O)(=O)c1nc2c([nH]1)ccc(c2)OC(F)F)[O-]
• InChI: InChI=1S/C16H15F2N3O6S/c1-25-13-5-6-21(22)12(14(13)26-2)8-28(23,24)16-19-10-4-3-9(27-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20)
• InChIKey: BNTHABONYHEKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(difluoromethoxy)-1H-1,3-benzodiazol-2-yl]sulfonyl}methyl)-3,4-dimethoxypyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[5-(difluoromethoxy)-1H-1,3-benzodiazol-2-ylsulfonyl]methyl}-3,4-dimethoxypyridin-1-ium-1-olate
• Synonyms: 6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-1-oxido-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole; Pantoprazole Sulfone N-Oxide

Database IDs

• CAS Number: 953787-55-8
• PubChem SID: 164232136
• PubChem CID: 23655654

CALCULATED PROPERTIES

• Acid pKa: 6.511068
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.038985
• LogD (pH = 7.4): 0.4223211
• Log P: 1.074228
• Molar Refractivity: 93.3385 cm^3
• Polarizability: 37.035736 Å^3
• Polar Surface Area: 115.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 160-162°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P183013

An impurity arising in the synthesis of Pantoprazole.