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

C66H40F7O11S2+ — CID 87321866

IUPAC[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid
SMILESO=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
InChIInChI=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;
InChIKeyCHFYMMGGBIHLDS-UHFFFAOYSA-N
MW1206.15 g/mol
LogP14.97
Rot. Bonds13

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 CID87321866
Molecular FormulaC66H40F7O11S2+
Molecular Weight1206.15 g/mol
Exact Mass1205.19
IUPAC Name[9,9-bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid
SMILESO=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
InChIInChI=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;
InChIKeyCHFYMMGGBIHLDS-UHFFFAOYSA-N
XLogP14.97
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.15
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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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).