Metabolite Sulfinpyrazone sulfone
- Name
- Sulfinpyrazone sulfone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 5M9FOG2KDI
- CAS number
- Not Available
- Weight
- Average: 420.481
Monoisotopic: 420.114377828 - Chemical Formula
- C23H20N2O4S
- InChI Key
- DQUYGWDNTAETLI-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H20N2O4S/c26-22-21(16-17-30(28,29)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
- IUPAC Name
- 4-[2-(benzenesulfonyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione
- SMILES
- O=C1C(CCS(=O)(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Sulfinpyrazone Sulfinpyrazone sulfone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.1650582 predictedDarkChem Lite v0.1.0 [M-H]- 199.22783 predictedDeepCCS 1.0 (2019) [M+H]+ 214.7794582 predictedDarkChem Lite v0.1.0 [M+H]+ 201.6234 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.1212582 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.03304 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060944
- ChemSpider
- 63842
- ChEBI
- 143290
- Predicted Properties
Property Value Source Water Solubility 0.00473 mg/mL ALOGPS logP 2.37 ALOGPS logP 3.29 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 74.76 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 113.2 m3·mol-1 Chemaxon Polarizability 43.53 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon