About [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate
[2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate (PubChem CID 22572318) has the molecular formula C39H24F6O6S2
and a molecular weight of 766.74 g/mol. Its IUPAC name is [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate |
|---|
| PubChem CID | 22572318 |
|---|
| Molecular Formula | C39H24F6O6S2 |
|---|
| Molecular Weight | 766.74 g/mol |
|---|
| Exact Mass | 766.09 |
|---|
| IUPAC Name | [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate |
|---|
| SMILES | O=S(=O)(Oc1ccc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)c(-c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1-c1ccccc1)C(F)(F)F |
|---|
| InChI | InChI=1S/C39H24F6O6S2/c40-38(41,42)52(46,47)50-35-21-19-27(23-31(35)25-11-3-1-4-12-25)37(33-17-9-7-15-29(33)30-16-8-10-18-34(30)37)28-20-22-36(51-53(48,49)39(43,44)45)32(24-28)26-13-5-2-6-14-26/h1-24H |
|---|
| InChIKey | UPZSYVWMIPEBEE-UHFFFAOYSA-N |
|---|
| XLogP | 9.84 |
|---|
| TPSA | 86.74 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 53 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 766.74 |
| LogP ≤ 5 | 9.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate (CID 22572318) is [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)c(-c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is UPZSYVWMIPEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6O6S2/c40-38(41,42)52(46,47)50-35-21-19-27(23-31(35)25-11-3-1-4-12-25)37(33-17-9-7-15-29(33)30-16-8-10-18-34(30)37)28-20-22-36(51-53(48,49)39(43,44)45)32(24-28)26-13-5-2-6-14-26/h1-24H.
What are the key properties of [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate?
[2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 766.74 g/mol, XLogP of 9.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-4-[9-[3-phenyl-4-(trifluoromethylsulfonyloxy)phenyl]fluoren-9-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22572318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).