2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C20H25F6O7S- — CID 140854803

About 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854803) has the molecular formula C20H25F6O7S- and a molecular weight of 523.47 g/mol. Its IUPAC name is 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 140854803
• Molecular Formula: C20H25F6O7S-
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.12
• IUPAC Name: 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: CCC1(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1
• InChI: InChI=1S/C20H26F6O7S/c1-2-17(7-3-4-8-17)32-15(27)13-11-5-6-12(9-11)14(13)16(28)33-18(19(21,22)23,20(24,25)26)10-34(29,30)31/h11-14H,2-10H2,1H3,(H,29,30,31)/p-1
• InChIKey: JWHFTCKSISHLHC-UHFFFAOYSA-M
• XLogP: 3.87
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 140854803) is 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is CCC1(OC(=O)C2C3CCC(C3)C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCCC1.

What is the InChIKey of 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is JWHFTCKSISHLHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26F6O7S/c1-2-17(7-3-4-8-17)32-15(27)13-11-5-6-12(9-11)14(13)16(28)33-18(19(21,22)23,20(24,25)26)10-34(29,30)31/h11-14H,2-10H2,1H3,(H,29,30,31)/p-1.

What are the key properties of 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 523.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-ethylcyclopentyl)oxycarbonylbicyclo[2.2.1]heptane-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).