2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

C24H36F6O5S — CID 20743864

About 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (PubChem CID 20743864) has the molecular formula C24H36F6O5S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
• PubChem CID: 20743864
• Molecular Formula: C24H36F6O5S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
• SMILES: CCC(C1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CC2CCC1C2
• InChI: InChI=1S/C24H36F6O5S/c1-4-20(36(31,32)35-19-8-14-5-6-15(19)7-14)21-13(2)18-10-16(21)9-17(18)11-22(23(25,26)27,24(28,29)30)34-12-33-3/h13-21H,4-12H2,1-3H3
• InChIKey: FVUAFOLPBCLPLH-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

The IUPAC name of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (CID 20743864) is 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is CCC(C1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CC2CCC1C2.

What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

The InChIKey is FVUAFOLPBCLPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F6O5S/c1-4-20(36(31,32)35-19-8-14-5-6-15(19)7-14)21-13(2)18-10-16(21)9-17(18)11-22(23(25,26)27,24(28,29)30)34-12-33-3/h13-21H,4-12H2,1-3H3.

What are the key properties of 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate has a molecular weight of 550.60 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]heptanyl 1-[3-methyl-5-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is sourced from PubChem (CID 20743864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).