[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C44H45F3O7S2 — CID 139785774

About [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785774) has the molecular formula C44H45F3O7S2 and a molecular weight of 806.96 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• PubChem CID: 139785774
• Molecular Formula: C44H45F3O7S2
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.26
• IUPAC Name: [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C44H45F3O7S2/c1-42(2,3)52-33-19-23-35(24-20-33)55(54-56(48,49)44(45,46)47,36-25-21-34(22-26-36)53-43(4,5)6)41-18-12-11-17-40(41)51-30-50-28-27-32-29-31-13-7-8-14-37(31)39-16-10-9-15-38(32)39/h7-26,29H,27-28,30H2,1-6H3
• InChIKey: JOXHDQWSQKYXHY-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785774) is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The InChIKey is JOXHDQWSQKYXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3O7S2/c1-42(2,3)52-33-19-23-35(24-20-33)55(54-56(48,49)44(45,46)47,36-25-21-34(22-26-36)53-43(4,5)6)41-18-12-11-17-40(41)51-30-50-28-27-32-29-31-13-7-8-14-37(31)39-16-10-9-15-38(32)39/h7-26,29H,27-28,30H2,1-6H3.

What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 806.96 g/mol, XLogP of 12.01, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).