[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C27H34F4O4S2 — CID 57482970

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 57482970) has the molecular formula C27H34F4O4S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

• Compound Name: [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
• PubChem CID: 57482970
• Molecular Formula: C27H34F4O4S2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.18
• IUPAC Name: [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
• SMILES: CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12
• InChI: InChI=1S/C27H34F4O4S2/c1-2-3-14-34-24-12-13-25(22-9-5-4-8-21(22)24)36(15-6-7-16-36)35-37(32,33)27(30,31)26(28,29)23-18-19-10-11-20(23)17-19/h4-5,8-9,12-13,19-20,23H,2-3,6-7,10-11,14-18H2,1H3
• InChIKey: UNPNHHLACMKZIJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	7.90
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?

The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 57482970) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?

The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12.

What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?

The InChIKey is UNPNHHLACMKZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4O4S2/c1-2-3-14-34-24-12-13-25(22-9-5-4-8-21(22)24)36(15-6-7-16-36)35-37(32,33)27(30,31)26(28,29)23-18-19-10-11-20(23)17-19/h4-5,8-9,12-13,19-20,23H,2-3,6-7,10-11,14-18H2,1H3.

What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 562.69 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 57482970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).