About 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 177111084) has the molecular formula C27H33F3O9S
and a molecular weight of 590.61 g/mol. Its IUPAC name is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid.
Molecular Properties
| Compound Name | 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid |
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| PubChem CID | 177111084 |
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| Molecular Formula | C27H33F3O9S |
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| Molecular Weight | 590.61 g/mol |
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| Exact Mass | 590.18 |
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| IUPAC Name | 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid |
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| SMILES | CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)O)(C5)C4)ccc2OC(F)(F)F)CCCC1 |
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| InChI | InChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35) |
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| InChIKey | RCLGUUARNDLVJA-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 125.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.61 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid (CID 177111084) is 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid is CC1(Oc2cc(C(=O)OC34CC5CC(C3)CC(C(=O)OCCS(=O)(=O)O)(C5)C4)ccc2OC(F)(F)F)CCCC1.
What is the InChIKey of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is RCLGUUARNDLVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O9S/c1-24(6-2-3-7-24)37-21-11-19(4-5-20(21)38-27(28,29)30)22(31)39-26-14-17-10-18(15-26)13-25(12-17,16-26)23(32)36-8-9-40(33,34)35/h4-5,11,17-18H,2-3,6-10,12-16H2,1H3,(H,33,34,35).
What are the key properties of 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid?
2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 590.61 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethoxy)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).