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Home > Fluorides > 127780-16-9
127780-16-9 | 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-
CAS No: 127780-16-9 Catalog No: AG000XED MDL No:
Product Description
Catalog Number:
AG000XED
Chemical Name:
1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-
CAS Number:
127780-16-9
Molecular Formula:
C16H15F2N3O5S
Molecular Weight:
399.3692
IUPAC Name:
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfonyl]-1H-benzimidazole
InChI:
InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChI Key:
FCJYMBZQIJDMMM-UHFFFAOYSA-N
SMILES:
COc1c(OC)ccnc1CS(=O)(=O)c1nc2c([nH]1)cc(cc2)OC(F)F
UNII:
OLW375VGE9
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.07g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.369g/mol
Monoisotopic Mass:
399.07g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Structural identification and characterization of potential impurities of pantoprazole sodium. | Journal of pharmaceutical and biomedical analysis 20071018 |
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