About 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (PubChem CID 87123746) has the molecular formula C36H46F3IO5S2
and a molecular weight of 806.79 g/mol. Its IUPAC name is 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
Molecular Properties
| Compound Name | 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate |
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| PubChem CID | 87123746 |
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| Molecular Formula | C36H46F3IO5S2 |
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| Molecular Weight | 806.79 g/mol |
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| Exact Mass | 806.18 |
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| IUPAC Name | 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate |
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| SMILES | CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c2ccc(F)cc2)c2ccc(C(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C36H46F3IO5S2/c1-34(2,3)27-13-19-30(20-14-27)46(32-23-17-29(37)18-24-32,31-21-15-28(16-22-31)35(4,5)6)45-47(42,43)36(38,39)33(41)44-26-12-10-8-7-9-11-25-40/h13-24H,7-12,25-26H2,1-6H3 |
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| InChIKey | MHVYQYQYTRXPRH-UHFFFAOYSA-N |
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| XLogP | 10.88 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 806.79 |
| LogP ≤ 5 | 10.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (CID 87123746) is 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c2ccc(F)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The InChIKey is MHVYQYQYTRXPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3IO5S2/c1-34(2,3)27-13-19-30(20-14-27)46(32-23-17-29(37)18-24-32,31-21-15-28(16-22-31)35(4,5)6)45-47(42,43)36(38,39)33(41)44-26-12-10-8-7-9-11-25-40/h13-24H,7-12,25-26H2,1-6H3.
What are the key properties of 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate has a molecular weight of 806.79 g/mol, XLogP of 10.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 87123746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).