About [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate
[2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 22572341) has the molecular formula C39H28F2O6S2
and a molecular weight of 694.78 g/mol. Its IUPAC name is [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate |
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| PubChem CID | 22572341 |
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| Molecular Formula | C39H28F2O6S2 |
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| Molecular Weight | 694.78 g/mol |
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| Exact Mass | 694.13 |
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| IUPAC Name | [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)Oc2c(F)cccc2C2(c3cccc(F)c3OS(=O)(=O)c3ccc(C)cc3)c3ccccc3-c3ccccc32)cc1 |
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| InChI | InChI=1S/C39H28F2O6S2/c1-25-17-21-27(22-18-25)48(42,43)46-37-33(13-7-15-35(37)40)39(31-11-5-3-9-29(31)30-10-4-6-12-32(30)39)34-14-8-16-36(41)38(34)47-49(44,45)28-23-19-26(2)20-24-28/h3-24H,1-2H3 |
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| InChIKey | IEZLOBKEQWTNLK-UHFFFAOYSA-N |
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| XLogP | 8.48 |
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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 | 8 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.78 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate (CID 22572341) is [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(F)cccc2C2(c3cccc(F)c3OS(=O)(=O)c3ccc(C)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is IEZLOBKEQWTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F2O6S2/c1-25-17-21-27(22-18-25)48(42,43)46-37-33(13-7-15-35(37)40)39(31-11-5-3-9-29(31)30-10-4-6-12-32(30)39)34-14-8-16-36(41)38(34)47-49(44,45)28-23-19-26(2)20-24-28/h3-24H,1-2H3.
What are the key properties of [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate?
[2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 694.78 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[9-[3-fluoro-2-(4-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22572341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).