[9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

C16H6F6O8S2 — CID 46196945

IUPAC[9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(OS(=O)(=O)C(F)(F)F)c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H6F6O8S2/c17-15(18,19)31(25,26)29-10-6-5-9-11(14(10)30-32(27,28)16(20,21)22)13(24)8-4-2-1-3-7(8)12(9)23/h1-6H
InChIKeyOGXDPRNBYGLLLY-UHFFFAOYSA-N
MW504.34 g/mol
LogP2.92
Rot. Bonds4

About [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

[9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 46196945) has the molecular formula C16H6F6O8S2 and a molecular weight of 504.34 g/mol. Its IUPAC name is [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID46196945
Molecular FormulaC16H6F6O8S2
Molecular Weight504.34 g/mol
Exact Mass503.94
IUPAC Name[9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(OS(=O)(=O)C(F)(F)F)c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H6F6O8S2/c17-15(18,19)31(25,26)29-10-6-5-9-11(14(10)30-32(27,28)16(20,21)22)13(24)8-4-2-1-3-7(8)12(9)23/h1-6H
InChIKeyOGXDPRNBYGLLLY-UHFFFAOYSA-N
XLogP2.92
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-Benzoyl-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 46188812
[9,10-Dioxo-4-[3-(trifluoromethyl)phenyl]-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 53391505
Anthraquinone triflate
CID 14493642
(2-Hydroxy-9,10-dioxoanthracen-1-yl) hypofluorite
CID 22743473
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)oxy]sulfonyl
CID 56693987
(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl) trifluoromethanesulfonate
CID 15635773
[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
Tris(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2,4-triyl ester
CID 53392750
[4-(4-Fluorophenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 102517973
[3,7-Diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 138978359

Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 46196945) is [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is O=C1c2ccccc2C(=O)c2c1ccc(OS(=O)(=O)C(F)(F)F)c2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is OGXDPRNBYGLLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F6O8S2/c17-15(18,19)31(25,26)29-10-6-5-9-11(14(10)30-32(27,28)16(20,21)22)13(24)8-4-2-1-3-7(8)12(9)23/h1-6H.
What are the key properties of [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 504.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-1-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 46196945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).