bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate

C26H16F5NO4S2 — CID 157090967

IUPACbis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.O=c1c2ccccc2[nH]c2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc12
InChIInChI=1S/C25H15F2NOS.CHF3O3S/c26-16-5-9-18(10-6-16)30(19-11-7-17(27)8-12-19)20-13-14-24-22(15-20)25(29)21-3-1-2-4-23(21)28-24;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)
InChIKeyAEQRDCRDYXRAMM-UHFFFAOYSA-N
MW565.54 g/mol
LogP6.11
Rot. Bonds3

About bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate

bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 157090967) has the molecular formula C26H16F5NO4S2 and a molecular weight of 565.54 g/mol. Its IUPAC name is bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate
PubChem CID157090967
Molecular FormulaC26H16F5NO4S2
Molecular Weight565.54 g/mol
Exact Mass565.04
IUPAC Namebis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.O=c1c2ccccc2[nH]c2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc12
InChIInChI=1S/C25H15F2NOS.CHF3O3S/c26-16-5-9-18(10-6-16)30(19-11-7-17(27)8-12-19)20-13-14-24-22(15-20)25(29)21-3-1-2-4-23(21)28-24;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7)
InChIKeyAEQRDCRDYXRAMM-UHFFFAOYSA-N
XLogP6.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate (CID 157090967) is bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.O=c1c2ccccc2[nH]c2ccc([S+](c3ccc(F)cc3)c3ccc(F)cc3)cc12.
What is the InChIKey of bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is AEQRDCRDYXRAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2NOS.CHF3O3S/c26-16-5-9-18(10-6-16)30(19-11-7-17(27)8-12-19)20-13-14-24-22(15-20)25(29)21-3-1-2-4-23(21)28-24;2-1(3,4)8(5,6)7/h1-15H;(H,5,6,7).
What are the key properties of bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate?
bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 565.54 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-(9-oxo-10H-acridin-2-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 157090967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).