About [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate
[4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate (PubChem CID 139795887) has the molecular formula C49H34F2O6S2
and a molecular weight of 820.94 g/mol. Its IUPAC name is [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate.
Molecular Properties
| Compound Name | [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate |
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| PubChem CID | 139795887 |
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| Molecular Formula | C49H34F2O6S2 |
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| Molecular Weight | 820.94 g/mol |
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| Exact Mass | 820.18 |
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| IUPAC Name | [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate |
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| SMILES | O=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(F)cc3)c(-c3ccccc3)c2)cc1-c1ccccc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C49H34F2O6S2/c50-41-23-27-43(28-24-41)58(52,53)56-47-31-21-39(33-45(47)35-13-5-1-6-14-35)49(37-17-9-3-10-18-37,38-19-11-4-12-20-38)40-22-32-48(46(34-40)36-15-7-2-8-16-36)57-59(54,55)44-29-25-42(51)26-30-44/h1-34H |
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| InChIKey | DCPKPHUDNBXSGM-UHFFFAOYSA-N |
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| XLogP | 11.22 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 820.94 |
| LogP ≤ 5 | 11.22 |
| 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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate (CID 139795887) is [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(F)cc3)c(-c3ccccc3)c2)cc1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate?
The InChIKey is DCPKPHUDNBXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F2O6S2/c50-41-23-27-43(28-24-41)58(52,53)56-47-31-21-39(33-45(47)35-13-5-1-6-14-35)49(37-17-9-3-10-18-37,38-19-11-4-12-20-38)40-22-32-48(46(34-40)36-15-7-2-8-16-36)57-59(54,55)44-29-25-42(51)26-30-44/h1-34H.
What are the key properties of [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate?
[4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate has a molecular weight of 820.94 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 139795887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).