[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid

C66H40F7O11S2+ — CID 87321866

About [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid

[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid (PubChem CID 87321866) has the molecular formula C66H40F7O11S2+ and a molecular weight of 1206.15 g/mol. Its IUPAC name is [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid
• PubChem CID: 87321866
• Molecular Formula: C66H40F7O11S2+
• Molecular Weight: 1206.15 g/mol
• Exact Mass: 1205.19
• IUPAC Name: [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid
• SMILES: O=C(Oc1ccc([S+](c2ccc(OC(=O)c3ccc(F)cc3)cc2)c2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C65H39F4O8S.CHF3O3S/c66-46-17-5-40(6-18-46)61(70)74-50-25-13-44(14-26-50)65(45-15-27-51(28-16-45)75-62(71)41-7-19-47(67)20-8-41)59-4-2-1-3-57(59)58-38-37-56(39-60(58)65)78(54-33-29-52(30-34-54)76-63(72)42-9-21-48(68)22-10-42)55-35-31-53(32-36-55)77-64(73)43-11-23-49(69)24-12-43;2-1(3,4)8(5,6)7/h1-39H;(H,5,6,7)/q+1
• InChIKey: CHFYMMGGBIHLDS-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.15
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid?

The IUPAC name of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid (CID 87321866) is [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid.

What is the SMILES notation for [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid?

The canonical SMILES for [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid is O=C(Oc1ccc([S+](c2ccc(OC(=O)c3ccc(F)cc3)cc2)c2ccc3c(c2)C(c2ccc(OC(=O)c4ccc(F)cc4)cc2)(c2ccc(OC(=O)c4ccc(F)cc4)cc2)c2ccccc2-3)cc1)c1ccc(F)cc1.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid?

The InChIKey is CHFYMMGGBIHLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39F4O8S.CHF3O3S/c66-46-17-5-40(6-18-46)61(70)74-50-25-13-44(14-26-50)65(45-15-27-51(28-16-45)75-62(71)41-7-19-47(67)20-8-41)59-4-2-1-3-57(59)58-38-37-56(39-60(58)65)78(54-33-29-52(30-34-54)76-63(72)42-9-21-48(68)22-10-42)55-35-31-53(32-36-55)77-64(73)43-11-23-49(69)24-12-43;2-1(3,4)8(5,6)7/h1-39H;(H,5,6,7)/q+1;.

What are the key properties of [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid?

[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid has a molecular weight of 1206.15 g/mol, XLogP of 14.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).