Parecoxib Sodium Impurity 63
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Basic information
- CAS
2304623-42-3- Standard SMILES
Cc1onc(-c2ccccc2S(=O)(=O)Cl)c1-c1ccccc1- InChIKey
BFBJHVLTWPCMIC-UHFFFAOYSA-N- Molecular formula
- C16H12ClNO3S
- Average molar mass
- 333.8 g/mol
- Monoisotopic mass
- 333.0226421
Names & identifiers
- Preferred name
- Parecoxib Sodium Impurity 63
- IUPAC
- 2-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzenesulfonyl chloride
- English name
- Valdecoxib Impurity 18
- Molecular formula
- C16H12ClNO3S
- Molecular weight
- 333.79
Names & synonyms
Parecoxib Sodium Impurity 632-(5-methyl-4-phenylisoxazol-3-yl)benzene-1-sulfonyl chloride2304623-42-3Valdecoxib Impurity 18Benzenesulfonyl chloride, 2-(5-methyl-4-phenyl-3-isoxazolyl)-
Database identifiers
- CAS
2304623-42-3- PubChem CID
- 177834829
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 472
Physicochemical properties
- Boiling point
- 454.2 · 454.2±45.0 °C(Predicted)
- Density
- 1.34 · 1.340±0.06 g/cm3(Predicted)
- pka
- -4.07 · -4.07±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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