About [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium
[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium (PubChem CID 58320906) has the molecular formula C65H39F4O8S+
and a molecular weight of 1056.08 g/mol. Its IUPAC name is [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium.
Molecular Properties
| Compound Name | [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium |
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| PubChem CID | 58320906 |
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| Molecular Formula | C65H39F4O8S+ |
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| Molecular Weight | 1056.08 g/mol |
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| Exact Mass | 1055.23 |
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| IUPAC Name | [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium |
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| SMILES | O=C(Oc1ccc([S+](c2ccc(OC(=O)c3ccc(F)cc3)cc2)c2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C65H39F4O8S/c66-46-17-5-40(6-18-46)61(70)74-50-25-13-44(14-26-50)65(45-15-27-51(28-16-45)75-62(71)41-7-19-47(67)20-8-41)59-4-2-1-3-57(59)58-38-37-56(39-60(58)65)78(54-33-29-52(30-34-54)76-63(72)42-9-21-48(68)22-10-42)55-35-31-53(32-36-55)77-64(73)43-11-23-49(69)24-12-43/h1-39H/q+1 |
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| InChIKey | OOYDFKQOSJPHNC-UHFFFAOYSA-N |
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| XLogP | 14.58 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 78 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1056.08 |
| LogP ≤ 5 | 14.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium (CID 58320906) is [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium is O=C(Oc1ccc([S+](c2ccc(OC(=O)c3ccc(F)cc3)cc2)c2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1.
What is the InChIKey of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium?
The InChIKey is OOYDFKQOSJPHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39F4O8S/c66-46-17-5-40(6-18-46)61(70)74-50-25-13-44(14-26-50)65(45-15-27-51(28-16-45)75-62(71)41-7-19-47(67)20-8-41)59-4-2-1-3-57(59)58-38-37-56(39-60(58)65)78(54-33-29-52(30-34-54)76-63(72)42-9-21-48(68)22-10-42)55-35-31-53(32-36-55)77-64(73)43-11-23-49(69)24-12-43/h1-39H/q+1.
What are the key properties of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium?
[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium has a molecular weight of 1056.08 g/mol, XLogP of 14.58, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 58320906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).