Metabolite Ticrynafen S-oxide
- Name
- Ticrynafen S-oxide
- Description
- Not Available
- Structure
Structure for Ticrynafen S-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 346.163
Monoisotopic: 344.939124438 - Chemical Formula
- C13H7Cl2O5S
- InChI Key
- WBHMKGJXNGKCIY-UHFFFAOYSA-M
- InChI
- InChI=1S/C13H8Cl2O5S/c14-11-6(13(19)8-3-4-10(18)21-8)1-2-7(12(11)15)20-5-9(16)17/h1-4,18H,5H2,(H,16,17)/p-1
- IUPAC Name
- 5-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]thiophen-2-olate
- SMILES
- OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=C([O-])S1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.84137 predictedDeepCCS 1.0 (2019) [M+H]+ 166.19937 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.61366 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00247 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.74 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 2.78 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 86.66 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 87.37 m3·mol-1 Chemaxon Polarizability 31.07 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon