2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium

C31H35F4O3PS — CID 159102390

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium (PubChem CID 159102390) has the molecular formula C31H35F4O3PS and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium.

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium
• PubChem CID: 159102390
• Molecular Formula: C31H35F4O3PS
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium
• SMILES: CC(C)(C)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
• InChI: InChI=1S/C22H23P.C9H12F4O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-17H,1-3H3;5-7H,1-4H2,(H,14,15,16)
• InChIKey: KDLJCCKQPPDYLU-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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;(4-tert-butylphenyl)-diphenylphosphanium?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium (CID 159102390) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium.

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium is CC(C)(C)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.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;(4-tert-butylphenyl)-diphenylphosphanium?

The InChIKey is KDLJCCKQPPDYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23P.C9H12F4O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-17H,1-3H3;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;(4-tert-butylphenyl)-diphenylphosphanium?

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium has a molecular weight of 594.65 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;(4-tert-butylphenyl)-diphenylphosphanium is sourced from PubChem (CID 159102390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).