Metabolite S-4'-hydroxybupropion sulfate
- Name
- S-4'-hydroxybupropion sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 335.8
Monoisotopic: 335.0594216 - Chemical Formula
- C13H18ClNO5S
- InChI Key
- GNULCSIJLSXTDL-QMMMGPOBSA-N
- InChI
- InChI=1S/C13H18ClNO5S/c1-8(15-13(2,3)4)12(16)9-5-6-11(10(14)7-9)20-21(17,18)19/h5-8,15H,1-4H3,(H,17,18,19)/t8-/m0/s1
- IUPAC Name
- {4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenyl}oxidanesulfonic acid
- SMILES
- C[C@H](NC(C)(C)C)C(=O)C1=CC(Cl)=C(OS(O)(=O)=O)C=C1
- Reactions
- Bupropion S-4'-hydroxybupropion
- S-4'-hydroxybupropion S,S-threo-4'-hydroxy-hydrobupropion
- S-4'-hydroxybupropion R,S-erythro-4'-hydroxy-hydrobupropion
- S-4'-hydroxybupropion S-4'-hydroxybupropion glucuronide
- S-4'-hydroxybupropion S-4'-hydroxybupropion sulfate
- Bupropion S-4'-hydroxybupropion
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.78503 predictedDeepCCS 1.0 (2019) [M+H]+ 178.26103 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.73354 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0678 mg/mL ALOGPS logP 1.29 ALOGPS logP 1.27 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) -2.6 Chemaxon pKa (Strongest Basic) 8.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.7 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.67 m3·mol-1 Chemaxon Polarizability 32.2 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon