Metabolite Sulindac sulfone
- Name
- Sulindac sulfone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 372.41
Monoisotopic: 372.083157927 - Chemical Formula
- C20H17FO4S
- InChI Key
- MVGSNCBCUWPVDA-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
- IUPAC Name
- 2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid
- SMILES
- CC1=C(CC(O)=O)C2=C(C=CC(F)=C2)C1=CC1=CC=C(C=C1)S(C)(=O)=O
- Reactions
- Sulindac Sulindac sulfone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.1750622 predictedDarkChem Lite v0.1.0 [M-H]- 185.45619 predictedDeepCCS 1.0 (2019) [M+H]+ 187.8142 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.38806 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060620
- ChemSpider
- 102823
- PDBe Ligand
- SLO
- Predicted Properties
Property Value Source Water Solubility 0.00155 mg/mL ALOGPS logP 2.94 ALOGPS logP 3.03 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 3.94 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.44 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.2 m3·mol-1 Chemaxon Polarizability 38.04 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