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Molecule
Ipragliflozin
CAS: 761423-87-4 · C21H21FO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 761423-87-4
- Molecular Formula
- C21H21FO5S
- Molecular Mass
- 404.46 g/mol
Identifiers
CAS Registry Number
761423-87-4
SMILES
OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
AHFWIQIYAXSLBA-RQXATKFSSA-N
InChI
InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
Names and Synonyms
- Ipragliflozin Common Name
- D-Glucitol, 1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)- Synonym
- (1S)-1,5-Anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-D-glucitol Synonym
- Ipragliflozin Synonym
- ASP 1941 Synonym
- Suglat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.46 g/mol | CAS Common Chemistry |
| 404.459 g/mol | RDKit | |
| 404.452 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1CC=2SC=3C=CC=CC3C2)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AHFWIQIYAXSLBA-RQXATKFSSA-N | CAS Common Chemistry |
| Name | Ipragliflozin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | 2.1461 | RDKit |
| Molar Refractivity | 103.75120000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 404.1093729919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 404.46 g/mol. Edit any field — others recompute live.
