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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
Names and Synonyms:
Sotagliflozin
β-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-
(5S)-Methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-β-L-xylopyranoside
Sotagliflozin
LP 802034
LX 4211
Zynquista
Identifiers:
SMILES:
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
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
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 | 424.95 g/mol | CAS Common Chemistry |
| 424.946 g/mol | RDKit | |
| 424.11112257999997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 111.01840000000001 | RDKit |
