[4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate

C21H10F4O5S — CID 102517973

IUPAC[4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(OS(=O)(=O)C(F)(F)F)cc2-c1ccc(F)cc1
InChIInChI=1S/C21H10F4O5S/c22-12-7-5-11(6-8-12)16-9-13(30-31(28,29)21(23,24)25)10-17-18(16)20(27)15-4-2-1-3-14(15)19(17)26/h1-10H
InChIKeyYZPHCCPOCVTGAW-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.50
Rot. Bonds3

About [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate

[4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate (PubChem CID 102517973) has the molecular formula C21H10F4O5S and a molecular weight of 450.37 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
PubChem CID102517973
Molecular FormulaC21H10F4O5S
Molecular Weight450.37 g/mol
Exact Mass450.02
IUPAC Name[4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(OS(=O)(=O)C(F)(F)F)cc2-c1ccc(F)cc1
InChIInChI=1S/C21H10F4O5S/c22-12-7-5-11(6-8-12)16-9-13(30-31(28,29)21(23,24)25)10-17-18(16)20(27)15-4-2-1-3-14(15)19(17)26/h1-10H
InChIKeyYZPHCCPOCVTGAW-UHFFFAOYSA-N
XLogP4.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 52837068
(9,10-Dioxo-7-sulfamoyloxyanthracen-2-yl) sulfamate
CID 122191567
Bis(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2-diyl ester
CID 46196945
[9,10-Dioxo-4-[3-(trifluoromethyl)phenyl]-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 53391505
[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 11098384
Anthraquinone triflate
CID 14493642
Trifluoromethanesulfonate 6-methyl-5-oxo-5,6,7,8-tetrahydro-naphthalene-2-ylester
CID 23158226
Potassium 2-benzoyl-6-naphthyl sulphate
CID 23704364
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
[4-oxo-10-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 52912901
[9,10-Dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 52920669

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate (CID 102517973) is [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate is O=C1c2ccccc2C(=O)c2c1cc(OS(=O)(=O)C(F)(F)F)cc2-c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is YZPHCCPOCVTGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F4O5S/c22-12-7-5-11(6-8-12)16-9-13(30-31(28,29)21(23,24)25)10-17-18(16)20(27)15-4-2-1-3-14(15)19(17)26/h1-10H.
What are the key properties of [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate?
[4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 450.37 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).