About 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87124075) has the molecular formula C47H61BrF2O8S3
and a molecular weight of 968.10 g/mol. Its IUPAC name is 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate.
Molecular Properties
| Compound Name | 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate |
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| PubChem CID | 87124075 |
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| Molecular Formula | C47H61BrF2O8S3 |
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| Molecular Weight | 968.10 g/mol |
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| Exact Mass | 966.27 |
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| IUPAC Name | 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate |
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| SMILES | CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c2ccc(Br)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C47H61BrF2O8S3/c1-44(2,3)35-17-25-39(26-18-35)59(40-27-19-36(20-28-40)45(4,5)6,41-29-21-37(22-30-41)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-15-13-11-10-12-14-16-34-57-60(52,53)42-31-23-38(48)24-32-42/h17-32H,10-16,33-34H2,1-9H3 |
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| InChIKey | XDCVMDZVHBFAOT-UHFFFAOYSA-N |
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| XLogP | 13.16 |
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| TPSA | 113.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 968.10 |
| LogP ≤ 5 | 13.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate (CID 87124075) is 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCOS(=O)(=O)c2ccc(Br)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is XDCVMDZVHBFAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61BrF2O8S3/c1-44(2,3)35-17-25-39(26-18-35)59(40-27-19-36(20-28-40)45(4,5)6,41-29-21-37(22-30-41)46(7,8)9)58-61(54,55)47(49,50)43(51)56-33-15-13-11-10-12-14-16-34-57-60(52,53)42-31-23-38(48)24-32-42/h17-32H,10-16,33-34H2,1-9H3.
What are the key properties of 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 968.10 g/mol, XLogP of 13.16, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)sulfonyloxynonyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87124075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).