[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate

C16H6F6O8S2 — CID 627940

IUPAC[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C(=O)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C16H6F6O8S2/c17-15(18,19)31(25,26)29-9-5-1-3-7-11(9)14(24)12-8(13(7)23)4-2-6-10(12)30-32(27,28)16(20,21)22/h1-6H
InChIKeyFQMKCMIUCAJKEK-UHFFFAOYSA-N
MW504.34 g/mol
LogP2.92
Rot. Bonds4

About [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate

[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate (PubChem CID 627940) has the molecular formula C16H6F6O8S2 and a molecular weight of 504.34 g/mol. Its IUPAC name is [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
PubChem CID627940
Molecular FormulaC16H6F6O8S2
Molecular Weight504.34 g/mol
Exact Mass503.94
IUPAC Name[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C(=O)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C16H6F6O8S2/c17-15(18,19)31(25,26)29-9-5-1-3-7-11(9)14(24)12-8(13(7)23)4-2-6-10(12)30-32(27,28)16(20,21)22/h1-6H
InChIKeyFQMKCMIUCAJKEK-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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Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate (CID 627940) is [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate is O=C1c2cccc(OS(=O)(=O)C(F)(F)F)c2C(=O)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
The InChIKey is FQMKCMIUCAJKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F6O8S2/c17-15(18,19)31(25,26)29-9-5-1-3-7-11(9)14(24)12-8(13(7)23)4-2-6-10(12)30-32(27,28)16(20,21)22/h1-6H.
What are the key properties of [9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate?
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-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-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).