[bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C42H41F3O8S2 — CID 139785758

About [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785758) has the molecular formula C42H41F3O8S2 and a molecular weight of 794.91 g/mol. Its IUPAC name is [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• PubChem CID: 139785758
• Molecular Formula: C42H41F3O8S2
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.22
• IUPAC Name: [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• SMILES: CCOCCOc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCCOCC)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C42H41F3O8S2/c1-3-48-25-27-50-33-13-19-36(20-14-33)54(53-55(46,47)42(43,44)45,37-21-15-34(16-22-37)51-28-26-49-4-2)38-23-17-35(18-24-38)52-30-32-29-31-9-5-6-10-39(31)41-12-8-7-11-40(32)41/h5-24,29H,3-4,25-28,30H2,1-2H3
• InChIKey: PBIIIXLDOVUFJJ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The IUPAC name of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785758) is [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

What is the SMILES notation for [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The canonical SMILES for [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CCOCCOc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCCOCC)cc2)c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)cc1.

What is the InChIKey of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The InChIKey is PBIIIXLDOVUFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3O8S2/c1-3-48-25-27-50-33-13-19-36(20-14-33)54(53-55(46,47)42(43,44)45,37-21-15-34(16-22-37)51-28-26-49-4-2)38-23-17-35(18-24-38)52-30-32-29-31-9-5-6-10-39(31)41-12-8-7-11-40(32)41/h5-24,29H,3-4,25-28,30H2,1-2H3.

What are the key properties of [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

[bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 794.91 g/mol, XLogP of 10.47, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).