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Suplatast Tosilate
CAS: 94055-76-2 | C23H33NO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94055-76-2
Molecular Formula:
C23H33NO7S2
Molecular Mass:
499.65 g/mol
Names and Synonyms:
Suplatast Tosilate
Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-, 4-methylbenzenesulfonate (1:1)
Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)
Suplatast tosilate
Suplatast tosylate
IPD 1151T
[2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate
(±)-[2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate
Identifiers:
SMILES:
CCOCC(O)COc1ccc([N-]C(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)
Key Properties
Melting Point
70-73 °C
CAS Common Chemistry
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 | 499.65 g/mol | CAS Common Chemistry |
| 499.6510000000002 g/mol | RDKit | |
| 499.169844396 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCC(O)COCC)C=C1)CC[S+](C)C.O=S(=O)([O-])C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RYVJQEZJUFRANT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-73 °C | CAS Common Chemistry |
| Name | Suplatast tosilate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.23 Ų | RDKit |
| LogP | 3.5043200000000017 | RDKit |
| Molar Refractivity | 132.1534 | RDKit |
