About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate (PubChem CID 87403271) has the molecular formula C27H36F2O4S2
and a molecular weight of 526.71 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate.
Molecular Properties
| Compound Name | [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate |
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| PubChem CID | 87403271 |
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| Molecular Formula | C27H36F2O4S2 |
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| Molecular Weight | 526.71 g/mol |
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| Exact Mass | 526.20 |
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| IUPAC Name | [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate |
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| SMILES | CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC3CC4CCC3C4)CCCC2)c2ccccc12 |
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| InChI | InChI=1S/C27H36F2O4S2/c1-2-3-14-32-25-12-13-26(24-9-5-4-8-23(24)25)34(15-6-7-16-34)33-35(30,31)27(28,29)19-22-18-20-10-11-21(22)17-20/h4-5,8-9,12-13,20-22H,2-3,6-7,10-11,14-19H2,1H3 |
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| InChIKey | VKDZHSRUZTYBRE-UHFFFAOYSA-N |
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| XLogP | 7.66 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.71 |
| LogP ≤ 5 | 7.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate (CID 87403271) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)CC3CC4CCC3C4)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
The InChIKey is VKDZHSRUZTYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O4S2/c1-2-3-14-32-25-12-13-26(24-9-5-4-8-23(24)25)34(15-6-7-16-34)33-35(30,31)27(28,29)19-22-18-20-10-11-21(22)17-20/h4-5,8-9,12-13,20-22H,2-3,6-7,10-11,14-19H2,1H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate has a molecular weight of 526.71 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 87403271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).