Chemical Properties of Valdecoxib

Valdecoxib

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)
InChI Key
LNPDTQAFDNKSHK-UHFFFAOYSA-N
Formula
C16H14N2O3S
SMILES
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
Molecular Weight1
314.37
Other Names
  • 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide (valdecoxib)
  • Bextra
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Physical Properties

Property Value Unit Source
log10WS -3.83 Relay (1.0) Calculated Property
logPoct/wat 2.964 Crippen Calculated Property
McVol 223.240 ml/mol McGowan Calculated Property
Tfus 453.59 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH 30.35 kJ/mol 446.40 NIST

Similar Compounds

trans-2,3-Tetralinediol, ferrocenylboronate. Mirtazapine-M (nor-HO-) 2AC. Mirtazapine-M (HO-) AC. 2(1H)-Pyrimidinone, 1-[2,3-bis-O-(trimethylsilyl)-«beta»-D-ribofuranosyl]-4-(trimethylsiloxy)-, 5'-[bis(trimethylsilyl) phosphate]. Mirtazapine-M (nor-HO-methoxy-) 2AC. 10-Methoxy-14-methyl-5-oxo-5,7,8,14-tetrahydro-indolo-[2,3-c]-quinazo-[3,2,a]-pyridine. 9,10-Dihydrophenanthrene-cis-9,10-diol, ferrocenylboronate. Carteolol, PFB-TMS. cyclomegistine. 9H-purine-6(1h)-thione, 9-beta-d-ribofuranosyl-, 2',3'-diacetate, 5'-bis(3,5-dimethylphenyl)phosphate. risperidone. N-Desmethylmirtazapine. Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19«alpha»)-. inosine-5'-monophosphate, TMS. Thymidine, 3'-O-acetyl, 5'-O-TBDMS.

Find more compounds similar to Valdecoxib.

Mixtures

Sources

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