Metabolite 5-OH-rofecoxib
- Name
- 5-OH-rofecoxib
- Description
- Not Available
- Structure
Structure for 5-OH-rofecoxib
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.355
Monoisotopic: 330.056194248 - Chemical Formula
- C17H14O5S
- InChI Key
- NCBVUSNBLYMFPP-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3
- IUPAC Name
- 5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one
- SMILES
- [H]C1=C([H])C([H])=C(C([H])=C1[H])C1=C(C2=C([H])C([H])=C(C([H])=C2[H])S(=O)(=O)C([H])([H])[H])C([H])(O)OC1=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.4838072 predictedDarkChem Lite v0.1.0 [M-H]- 190.4838072 predictedDarkChem Lite v0.1.0 [M-H]- 169.00534 predictedDeepCCS 1.0 (2019) [M-H]- 169.00534 predictedDeepCCS 1.0 (2019) [M+H]+ 190.7757072 predictedDarkChem Lite v0.1.0 [M+H]+ 190.7757072 predictedDarkChem Lite v0.1.0 [M+H]+ 171.36333 predictedDeepCCS 1.0 (2019) [M+H]+ 171.36333 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.3663072 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.3663072 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.32559 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.32559 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0663 mg/mL ALOGPS logP 1.97 ALOGPS logP 2.2 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 11.44 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.67 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 85.11 m3·mol-1 Chemaxon Polarizability 32.69 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon