4-Acetyloxy Omeprazole Sulfone - CAS 1391054-80-0
Catalog: |
BB054838 |
Product Name: |
4-Acetyloxy Omeprazole Sulfone |
CAS: |
1391054-80-0 |
Synonyms: |
2-[[(5-Methoxy-1H-benzimidazol-2-yl)sulfonyl]methyl]-3,5-dimethyl-4-hydroxy-pyridine |
IUPAC Name: | [2-[(6-methoxy-1H-benzimidazol-2-yl)sulfonylmethyl]-3,5-dimethylpyridin-4-yl] acetate |
Description: | Degradation product of 4-Hydroxy Omeprazole (H948860). |
Molecular Weight: | 389.43 |
Molecular Formula: | C18H19N3O5S |
Canonical SMILES: | CC1=CN=C(C(=C1OC(=O)C)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC |
InChI: | InChI=1S/C18H19N3O5S/c1-10-8-19-16(11(2)17(10)26-12(3)22)9-27(23,24)18-20-14-6-5-13(25-4)7-15(14)21-18/h5-8H,9H2,1-4H3,(H,20,21) |
InChI Key: | ADFZNDVDKZPQHY-UHFFFAOYSA-N |
Solubility: | Acetone, Chloroform, Dichloromethane, Methanol |
Appearance: | White Solid |
Storage: | Refrigerator |
Complexity: | 637 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 389.10454189 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 389.10454189 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 120Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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