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Molecule
Rofecoxib
CAS: 162011-90-7 · C17H14O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 162011-90-7
- Molecular Formula
- C17H14O4S
- Molecular Mass
- 314.36 g/mol
Identifiers
CAS Registry Number
162011-90-7
SMILES
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChI Key
RZJQGNCSTQAWON-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
Names and Synonyms
- Rofecoxib Synonym
- 2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl- Synonym
- 4-[4-(Methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone Synonym
- 3-Phenyl-4-[4-(Methylsulfonyl)phenyl]-2(5H)-furanone Synonym
- MK 0966 Synonym
- Rofecoxib Synonym
- MK 966 Synonym
- Vioxx Synonym
- 3-(4-Methanesulfonylphenyl)-2-phenyl-2-buten-4-olide Synonym
- 4-[4-(Methanesulfonyl)phenyl]-3-phenyl-5H-furan-2-one Synonym
- Rhuma-cure Synonym
- Ceeoxx Synonym
- Ceoxx Synonym
- Romacox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.36 g/mol | CAS Common Chemistry |
| 314.3620000000001 g/mol | RDKit | |
| 314.362 g/mol | RDKit | |
| 314.355 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OCC(C=2C=CC(=CC2)S(=O)(=O)C)=C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZJQGNCSTQAWON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rofecoxib | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.44 Ų | RDKit |
| LogP | 2.5577000000000005 | RDKit |
| 2.5577 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 83.76680000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 314.061279928 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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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 = 314.36 g/mol. Edit any field — others recompute live.
