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Chemical structure of Pantoprazole sulfone N-oxide

GC49663

Pantoprazole sulfone N-oxide

Also known as 6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole

A potential impurity found in bulk preparations of pantoprazole

ChemicalCAS953787-55-8MW415.4FormulaC16H15F2N3O6S
CAS number
953787-55-8
Molecular weight
415.4
Formula
C16H15F2N3O6S
Solubility
DMF: 13 mg/mL,DMSO: 3 mg/mL,Ethanol: Slightly soluble,PBS (pH 7·2): 0·5 mg/mL
InChIKey
BNTHABONYHEKQR-UHFFFAOYSA-N
Catalogue number
GC49663
Brand
GLPBIO
Computed properties PubChem CID 23655654 · XLogP 1.4 · TPSA 124 Ų · H-bond donors 1
XLogP
1.4
TPSA
124 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
28

SMILES COC1=C(C(=[N+](C=C1)[O-])CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC

Computed descriptors from PubChem (CID 23655654), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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