Metabolite Tamoxifen Metabolite E Sulfate Conjugate
- Name
- Tamoxifen Metabolite E Sulfate Conjugate
- Description
- Not Available
- Structure
Structure for Tamoxifen Metabolite E Sulfate Conjugate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 379.45
Monoisotopic: 379.101502426 - Chemical Formula
- C22H19O4S
- InChI Key
- WBNQCUZRGGMMAN-DQRAZIAOSA-M
- InChI
- InChI=1S/C22H20O4S/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(16-14-19)26-27(23,24)25/h3-16H,2H2,1H3,(H,23,24,25)/q-1/p-1/b22-21-
- IUPAC Name
- 4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenyl sulfate
- SMILES
- CC\C(=C(/C1=CC=CC=C1)C1=CC=C([O-]S([O-])(=O)=O)C=C1)C1=CC=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.94568 predictedDeepCCS 1.0 (2019) [M+H]+ 185.34125 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.50285 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000257 mg/mL ALOGPS logP 5.04 ALOGPS logS -6.2 ALOGPS Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 66.43 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 114.8 m3·mol-1 Chemaxon Polarizability 39.44 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon