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Molecule
Firocoxib
CAS: 189954-96-9 · C17H20O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 189954-96-9
- Molecular Formula
- C17H20O5S
- Molecular Mass
- 336.41 g/mol
Identifiers
CAS Registry Number
189954-96-9
SMILES
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChI Key
FULAPETWGIGNMT-UHFFFAOYSA-N
InChI
InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
Names and Synonyms
- Firocoxib Common Name
- 2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]- Synonym
- 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone Synonym
- Equixx Synonym
- ML 1785713 Synonym
- Firocoxib Synonym
- Librens Synonym
- Previcox Synonym
- Equioxx Synonym
- 3-(Cyclopropyl-methoxy)-5,5-Dimethy l-4-(4-methylsulfonyl)phenyl)-5H-furan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.41 g/mol | CAS Common Chemistry |
| 336.40900000000005 g/mol | RDKit | |
| 336.409 g/mol | RDKit | |
| 336.402 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(C(C=2C=CC(=CC2)S(=O)(=O)C)=C1OCC3CC3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FULAPETWGIGNMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Firocoxib | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 2.563200000000001 | RDKit |
| 2.5632 | RDKit | |
| Molar Refractivity | 85.31880000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 336.10314473999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 336.41 g/mol. Edit any field — others recompute live.
