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Molecule
Parecoxib Sodium
CAS: 198470-85-8 · C19H18N2NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 198470-85-8
- Molecular Formula
- C19H18N2NaO4S
- Molecular Mass
- 393.42 g/mol
Identifiers
CAS Registry Number
198470-85-8
SMILES
CCC(O)=NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na]
InChI Key
IMBMHWVEMVJSIQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);
Names and Synonyms
- Parecoxib Sodium Common Name
- Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt (1:1) Synonym
- Propanamide, N-[[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]-, sodium salt Synonym
- SC 69124A Synonym
- Parecoxib sodium Synonym
- Dynastat Synonym
- Rayzon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.42 g/mol | CAS Common Chemistry |
| 393.4200000000001 g/mol | RDKit | |
| 395.429 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NS(=O)(=O)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22); | CAS Common Chemistry |
| InChI Key | InChIKey=IMBMHWVEMVJSIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Parecoxib sodium | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.76 Ų | RDKit |
| LogP | 3.9914200000000024 | RDKit |
| 3.9914 | RDKit | |
| Molar Refractivity | 105.40660000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| Exact Mass | 393.088497336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 393.42 g/mol. Edit any field — others recompute live.
