[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

C50H57F3O8S2 — CID 171929909

About [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate

[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 171929909) has the molecular formula C50H57F3O8S2 and a molecular weight of 907.13 g/mol. Its IUPAC name is [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
• PubChem CID: 171929909
• Molecular Formula: C50H57F3O8S2
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.34
• IUPAC Name: [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccc(OCc3c4ccccc4cc4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C49H57O5S.CHF3O3S/c1-46(2,3)51-42-27-25-37(30-44(42)53-48(7,8)9)55(38-26-28-43(52-47(4,5)6)45(31-38)54-49(10,11)12)36-23-21-35(22-24-36)50-32-41-39-19-15-13-17-33(39)29-34-18-14-16-20-40(34)41;2-1(3,4)8(5,6)7/h13-31H,32H2,1-12H3;(H,5,6,7)/q+1;/p-1
• InChIKey: BTEHHEOHVNZNCC-UHFFFAOYSA-M
• XLogP: 13.43
• TPSA: 103.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?

The IUPAC name of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 171929909) is [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate.

What is the SMILES notation for [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?

The canonical SMILES for [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccc(OCc3c4ccccc4cc4ccccc34)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1OC(C)(C)C.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?

The InChIKey is BTEHHEOHVNZNCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H57O5S.CHF3O3S/c1-46(2,3)51-42-27-25-37(30-44(42)53-48(7,8)9)55(38-26-28-43(52-47(4,5)6)45(31-38)54-49(10,11)12)36-23-21-35(22-24-36)50-32-41-39-19-15-13-17-33(39)29-34-18-14-16-20-40(34)41;2-1(3,4)8(5,6)7/h13-31H,32H2,1-12H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate?

[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 907.13 g/mol, XLogP of 13.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 171929909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).