bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate

C48H49F3O11S2 — CID 162622577

About bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 162622577) has the molecular formula C48H49F3O11S2 and a molecular weight of 923.04 g/mol. Its IUPAC name is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate
• PubChem CID: 162622577
• Molecular Formula: C48H49F3O11S2
• Molecular Weight: 923.04 g/mol
• Exact Mass: 922.27
• IUPAC Name: bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C47H49O8S.CHF3O3S/c1-46(2,3)54-44(48)30-51-35-19-23-37(24-20-35)56(38-25-21-36(22-26-38)52-31-45(49)55-47(4,5)6)43-18-12-11-17-42(43)53-32-50-28-27-34-29-33-13-7-8-14-39(33)41-16-10-9-15-40(34)41;2-1(3,4)8(5,6)7/h7-26,29H,27-28,30-32H2,1-6H3;(H,5,6,7)/q+1;/p-1
• InChIKey: WXULHEAUNBUVEB-UHFFFAOYSA-M
• XLogP: 10.18
• TPSA: 146.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.04
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate?

The IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate (CID 162622577) is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate.

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

The canonical SMILES for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1.O=S(=O)([O-])C(F)(F)F.

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

The InChIKey is WXULHEAUNBUVEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H49O8S.CHF3O3S/c1-46(2,3)54-44(48)30-51-35-19-23-37(24-20-35)56(38-25-21-36(22-26-38)52-31-45(49)55-47(4,5)6)43-18-12-11-17-42(43)53-32-50-28-27-34-29-33-13-7-8-14-39(33)41-16-10-9-15-40(34)41;2-1(3,4)8(5,6)7/h7-26,29H,27-28,30-32H2,1-6H3;(H,5,6,7)/q+1;/p-1.

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

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 923.04 g/mol, XLogP of 10.18, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162622577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).