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Molecule
Sotagliflozin
CAS: 1018899-04-1 · C21H25ClO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1018899-04-1
- Molecular Formula
- C21H25ClO5S
- Molecular Mass
- 424.95 g/mol
Identifiers
CAS Registry Number
1018899-04-1
SMILES
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChI Key
QKDRXGFQVGOQKS-CRSSMBPESA-N
InChI
InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
Names and Synonyms
- Sotagliflozin Common Name
- β-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)- Synonym
- (5S)-Methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-β-L-xylopyranoside Synonym
- Sotagliflozin Synonym
- LP 802034 Synonym
- LX 4211 Synonym
- Zynquista Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.95 g/mol | CAS Common Chemistry |
| 424.946 g/mol | RDKit | |
| 424.936 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1CC2=CC=C(OCC)C=C2)C3OC(SC)C(O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QKDRXGFQVGOQKS-CRSSMBPESA-N | CAS Common Chemistry |
| Name | Sotagliflozin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.15 Ų | RDKit |
| LogP | 3.172600000000002 | RDKit |
| 3.1726 | RDKit | |
| Molar Refractivity | 111.01840000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 424.11112257999997 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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120
100
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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.
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MW = 424.95 g/mol. Edit any field — others recompute live.
