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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
Names and Synonyms:
Omeprazole Sulfone
1H-Benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-
6-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole
Omeprazole sulfone
H 168/66
Omeprazole sulphone
5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole
2-[(3,5-Dimethyl-4-methoxy-2-pyridyl)methylsulfonyl]-5-methoxy-1H-benzimidazole
Identifiers:
SMILES:
COc1ccc2nc(S(=O)(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.42 g/mol | CAS Common Chemistry |
| 361.4230000000001 g/mol | RDKit | |
| 361.109627088 g/mol | RDKit | |
| 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 |
| LogP | 2.5658400000000006 | RDKit |
| Molar Refractivity | 93.79850000000005 | RDKit |
