About 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 154598405) has the molecular formula C32H43F2O9S-
and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.
Molecular Properties
| Compound Name | 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate |
|---|
| PubChem CID | 154598405 |
|---|
| Molecular Formula | C32H43F2O9S- |
|---|
| Molecular Weight | 641.75 g/mol |
|---|
| Exact Mass | 641.26 |
|---|
| IUPAC Name | 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate |
|---|
| SMILES | CCC1(OC(=O)C2CCCCC2C(=O)OC2C3CC4CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3 |
|---|
| InChI | InChI=1S/C32H44F2O9S/c1-2-31(22-10-17-7-18(12-22)13-23(31)11-17)42-28(36)25-6-4-3-5-24(25)27(35)41-26-20-8-19-9-21(26)16-30(14-19,15-20)43-29(37)32(33,34)44(38,39)40/h17-26H,2-16H2,1H3,(H,38,39,40)/p-1 |
|---|
| InChIKey | QFRXHGJHEAZJKJ-UHFFFAOYSA-M |
|---|
| XLogP | 5.11 |
|---|
| TPSA | 136.10 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 641.75 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 154598405) is 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is CCC1(OC(=O)C2CCCCC2C(=O)OC2C3CC4CC2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is QFRXHGJHEAZJKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H44F2O9S/c1-2-31(22-10-17-7-18(12-22)13-23(31)11-17)42-28(36)25-6-4-3-5-24(25)27(35)41-26-20-8-19-9-21(26)16-30(14-19,15-20)43-29(37)32(33,34)44(38,39)40/h17-26H,2-16H2,1H3,(H,38,39,40)/p-1.
What are the key properties of 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 641.75 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 154598405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).