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Molecule
Omeprazole Sulfone
CAS: 88546-55-8 · C17H19N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88546-55-8
- Molecular Formula
- C17H19N3O4S
- Molecular Mass
- 361.42 g/mol
Identifiers
CAS Registry Number
88546-55-8
SMILES
COc1ccc2nc(S(=O)(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
InChI Key
IXEQEYRTSRFZEO-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
Names and Synonyms
- Omeprazole Sulfone Common Name
- 1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]- Synonym
- 1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]- Synonym
- 6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole Synonym
- Omeprazole sulfone Synonym
- H 168/66 Synonym
- Omeprazole sulphone Synonym
- 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole Synonym
- 2-[(3,5-Dimethyl-4-methoxy-2-pyridyl)methylsulfonyl]-5-methoxy-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.42 g/mol | CAS Common Chemistry |
| 361.4230000000001 g/mol | RDKit | |
| 361.423 g/mol | RDKit | |
| 362.424 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=IXEQEYRTSRFZEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Omeprazole sulfone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.17000000000002 Ų | RDKit |
| 94.17 Ų | RDKit | |
| LogP | 2.5658400000000006 | RDKit |
| 2.5658 | RDKit | |
| Molar Refractivity | 93.79850000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 361.109627088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 361.42 g/mol. Edit any field — others recompute live.
