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Molecule
Valdecoxib
CAS: 181695-72-7 · C16H14N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 181695-72-7
- Molecular Formula
- C16H14N2O3S
- Molecular Mass
- 314.37 g/mol
Identifiers
CAS Registry Number
181695-72-7
SMILES
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChI Key
LNPDTQAFDNKSHK-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
Names and Synonyms
- Valdecoxib Synonym
- Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)- Synonym
- 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide Synonym
- SC 65872 Synonym
- Valdecoxib Synonym
- 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide Synonym
- Bextra Synonym
- Valecoxib Synonym
- Valus Synonym
- Valz Synonym
- Vx 2 Synonym
- Valdyn Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.37 g/mol | CAS Common Chemistry |
| 314.36600000000004 g/mol | RDKit | |
| 314.366 g/mol | RDKit | |
| 315.367 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)C=2C(=NOC2C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=LNPDTQAFDNKSHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | Valdecoxib | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.19 Ų | RDKit |
| LogP | 2.9644200000000005 | RDKit |
| 2.9644 | RDKit | |
| Molar Refractivity | 83.48520000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 314.07251330799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 314.37 g/mol. Edit any field — others recompute live.
