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Molecule
Suplatast Tosilate
CAS: 94055-76-2 · C23H33NO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94055-76-2
- Molecular Formula
- C23H33NO7S2
- Molecular Mass
- 499.65 g/mol
Identifiers
CAS Registry Number
94055-76-2
SMILES
CCOCC(O)COc1ccc([N-]C(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
RYVJQEZJUFRANT-UHFFFAOYSA-N
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)
Names and Synonyms
- Suplatast Tosilate Common Name
- Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-, 4-methylbenzenesulfonate (1:1) Synonym
- Sulfonium, [3-[[4-(3-ethoxy-2-hydroxypropoxy)phenyl]amino]-3-oxopropyl]dimethyl-, salt with 4-methylbenzenesulfonic acid (1:1) Synonym
- Suplatast tosilate Synonym
- Suplatast tosylate Synonym
- IPD 1151T Synonym
- [2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate Synonym
- (±)-[2-[4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl]ethyl]dimethylsulfonium p-toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.65 g/mol | CAS Common Chemistry |
| 499.6510000000002 g/mol | RDKit | |
| 499.651 g/mol | RDKit | |
| 499.637 g/mol | chempirical lib | |
| 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 |
| 3.5043 | RDKit | |
| Molar Refractivity | 132.1534 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 499.169844396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 499.65 g/mol. Edit any field — others recompute live.
