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Molecule
Canagliflozin
CAS: 842133-18-0 · C24H25FO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 842133-18-0
- Molecular Formula
- C24H25FO5S
- Molecular Mass
- 444.52 g/mol
Identifiers
CAS Registry Number
842133-18-0
SMILES
Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChI Key
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
InChI
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
Names and Synonyms
- Canagliflozin Common Name
- D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-, (1S)- Synonym
- JNJ 28431754AAA Synonym
- JNJ 24831754ZAE Synonym
- Invokana Synonym
- 1-(β-D-Glucopyranosyl)-4-methyl-3-[5-(4-fluorophenyl)-2-thienylmethyl]benzene Synonym
- (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol Synonym
- (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol Synonym
- TA 7284 Synonym
- JNJ 28431754 Synonym
- Canagliflozin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.52 g/mol | CAS Common Chemistry |
| 444.52400000000017 g/mol | RDKit | |
| 444.524 g/mol | RDKit | |
| 444.517 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2SC(=CC2)CC3=CC(=CC=C3C)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XTNGUQKDFGDXSJ-ZXGKGEBGSA-N | CAS Common Chemistry |
| Name | Canagliflozin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 2.968320000000001 | RDKit |
| 2.9683 | RDKit | |
| Molar Refractivity | 116.41820000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 444.1406731200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
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 = 444.52 g/mol. Edit any field — others recompute live.
