2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane

C32H40F4O4S2 — CID 160996843

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane (PubChem CID 160996843) has the molecular formula C32H40F4O4S2 and a molecular weight of 628.79 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane
• PubChem CID: 160996843
• Molecular Formula: C32H40F4O4S2
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.23
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane
• SMILES: CCCCOc1ccc(C23CCC(C2)C2C[SH+]CC23)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
• InChI: InChI=1S/C23H28OS.C9H12F4O3S/c1-2-3-12-24-22-9-8-20(17-6-4-5-7-18(17)22)23-11-10-16(13-23)19-14-25-15-21(19)23;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-9,16,19,21H,2-3,10-15H2,1H3;5-7H,1-4H2,(H,14,15,16)
• InChIKey: TVJBNBQZMTZJHF-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane (CID 160996843) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane is CCCCOc1ccc(C23CCC(C2)C2C[SH+]CC23)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?

The InChIKey is TVJBNBQZMTZJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28OS.C9H12F4O3S/c1-2-3-12-24-22-9-8-20(17-6-4-5-7-18(17)22)23-11-10-16(13-23)19-14-25-15-21(19)23;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-9,16,19,21H,2-3,10-15H2,1H3;5-7H,1-4H2,(H,14,15,16).

What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane?

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane has a molecular weight of 628.79 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 160996843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).