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Molecule
(+)-Lansoprazole
CAS: 138530-94-6 · C16H14F3N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138530-94-6
- Molecular Formula
- C16H14F3N3O2S
- Molecular Mass
- 369.37 g/mol
Identifiers
CAS Registry Number
138530-94-6
SMILES
Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2[nH]1
InChI Key
MJIHNNLFOKEZEW-RUZDIDTESA-N
InChI
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1
Names and Synonyms
- (+)-Lansoprazole Synonym
- 2-[(R)-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- 1H-Benzimidazole, 2-[(R)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]- Synonym
- 1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-, (R)- Synonym
- (+)-Lansoprazole Synonym
- R-(+)-Lansoprazole Synonym
- (R)-2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- (R)-2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- Dexlansoprazole Synonym
- (R)-Lansoprazole Synonym
- T 168390 Synonym
- TAK 390 Synonym
- Dexilant Synonym
- Dextrolansoprazole Synonym
- (+)-Lansoprazol Synonym
- 2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.37 g/mol | CAS Common Chemistry |
| 369.3680000000001 g/mol | RDKit | |
| 369.368 g/mol | RDKit | |
| 369.361 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCC(F)(F)F)=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJIHNNLFOKEZEW-RUZDIDTESA-N | CAS Common Chemistry |
| Name | (+)-Lansoprazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| LogP | 3.515220000000001 | RDKit |
| 3.5152 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 86.73010000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 369.07588234800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 369.37 g/mol. Edit any field — others recompute live.
