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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
Names and Synonyms:
Firocoxib
2(5H)-Furanone, 3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-
3-(Cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone
Equixx
ML 1785713
Firocoxib
Librens
Previcox
Equioxx
3-(Cyclopropyl-methoxy)-5,5-Dimethy l-4-(4-methylsulfonyl)phenyl)-5H-furan-2-one
Identifiers:
SMILES:
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 336.41 g/mol | CAS Common Chemistry |
| 336.40900000000005 g/mol | RDKit | |
| 336.10314473999995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 85.31880000000005 | RDKit |
