2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one

C25H11F4O2S2+ — CID 138961682

IUPAC2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc([S+]3c4cc(F)c(F)cc4Sc4cc(F)c(F)cc43)cc12
InChIInChI=1S/C25H11F4O2S2/c26-15-8-21-23(10-17(15)28)33(24-11-18(29)16(27)9-22(24)32-21)12-5-6-20-14(7-12)25(30)13-3-1-2-4-19(13)31-20/h1-11H/q+1
InChIKeyFQPPXPIPVGCCQW-UHFFFAOYSA-N
MW483.49 g/mol
LogP7.06
Rot. Bonds1

About 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one

2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one (PubChem CID 138961682) has the molecular formula C25H11F4O2S2+ and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one
PubChem CID138961682
Molecular FormulaC25H11F4O2S2+
Molecular Weight483.49 g/mol
Exact Mass483.01
IUPAC Name2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc([S+]3c4cc(F)c(F)cc4Sc4cc(F)c(F)cc43)cc12
InChIInChI=1S/C25H11F4O2S2/c26-15-8-21-23(10-17(15)28)33(24-11-18(29)16(27)9-22(24)32-21)12-5-6-20-14(7-12)25(30)13-3-1-2-4-19(13)31-20/h1-11H/q+1
InChIKeyFQPPXPIPVGCCQW-UHFFFAOYSA-N
XLogP7.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-((3-((trifluoromethyl)thio)benzyl)oxy)phenyl)-4H-chromen-4-one (8)
CID 118987390
3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
3-Phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 154714262
(2S,3S)-3-(benzenesulfonyl)-2-(trifluoromethyl)-2,3-dihydrochromen-4-one;(2R,3R)-3-(benzenesulfonyl)-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 168330893
Di(3-formyl4-benzyloxyphenyl) sulfide
CID 87779883
Methyl-2-methoxybenzoate-derived thianthrenium salt
CID 138961670
Xanthone-derived thianthrenium salt
CID 138961673
3-(4-Methoxyphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456234
(4-Fluorophenyl)-[2-[4-(4-fluorophenyl)sulfonylphenoxy]phenyl]methanone
CID 19809318
6-Fluoro-2-methylsulfanylxanthen-9-one
CID 20555907
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;(9-oxoxanthen-2-yl)-diphenylsulfanium
CID 23034914

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one?
The IUPAC name of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one (CID 138961682) is 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one.
What is the SMILES notation for 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one?
The canonical SMILES for 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one is O=c1c2ccccc2oc2ccc([S+]3c4cc(F)c(F)cc4Sc4cc(F)c(F)cc43)cc12.
What is the InChIKey of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one?
The InChIKey is FQPPXPIPVGCCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F4O2S2/c26-15-8-21-23(10-17(15)28)33(24-11-18(29)16(27)9-22(24)32-21)12-5-6-20-14(7-12)25(30)13-3-1-2-4-19(13)31-20/h1-11H/q+1.
What are the key properties of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one?
2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one has a molecular weight of 483.49 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one is sourced from PubChem (CID 138961682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).