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]pentane-3-sulfonate

C26H40F6O5S — CID 20743865

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]pentane-3-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]pentane-3-sulfonate (PubChem CID 20743865) has the molecular formula C26H40F6O5S and a molecular weight of 578.66 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]pentane-3-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]pentane-3-sulfonate
• PubChem CID: 20743865
• Molecular Formula: C26H40F6O5S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.25
• 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]pentane-3-sulfonate
• SMILES: CCC(CCC1C2CC(CC(OCOC)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1CC2CCC1C2
• InChI: InChI=1S/C26H40F6O5S/c1-4-20(38(33,34)37-23-10-16-5-6-17(23)9-16)7-8-21-15(2)22-12-18(21)11-19(22)13-24(25(27,28)29,26(30,31)32)36-14-35-3/h15-23H,4-14H2,1-3H3
• InChIKey: OIBAYYASXJLSSS-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	6.86
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]pentane-3-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]pentane-3-sulfonate (CID 20743865) 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]pentane-3-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]pentane-3-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]pentane-3-sulfonate is CCC(CCC1C2CC(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]pentane-3-sulfonate?

The InChIKey is OIBAYYASXJLSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F6O5S/c1-4-20(38(33,34)37-23-10-16-5-6-17(23)9-16)7-8-21-15(2)22-12-18(21)11-19(22)13-24(25(27,28)29,26(30,31)32)36-14-35-3/h15-23H,4-14H2,1-3H3.

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]pentane-3-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]pentane-3-sulfonate has a molecular weight of 578.66 g/mol, XLogP of 6.86, 12 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]pentane-3-sulfonate is sourced from PubChem (CID 20743865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).