[3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

C16H5F7O8S2 — CID 102434870

IUPAC[3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(OS(=O)(=O)C(F)(F)F)c(F)c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H5F7O8S2/c17-11-9(30-32(26,27)15(18,19)20)5-8-10(14(11)31-33(28,29)16(21,22)23)13(25)7-4-2-1-3-6(7)12(8)24/h1-5H
InChIKeyFZJOHMOAXBXJIU-UHFFFAOYSA-N
MW522.33 g/mol
LogP3.06
Rot. Bonds4

About [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate

[3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 102434870) has the molecular formula C16H5F7O8S2 and a molecular weight of 522.33 g/mol. Its IUPAC name is [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
PubChem CID102434870
Molecular FormulaC16H5F7O8S2
Molecular Weight522.33 g/mol
Exact Mass521.93
IUPAC Name[3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccccc2C(=O)c2c1cc(OS(=O)(=O)C(F)(F)F)c(F)c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H5F7O8S2/c17-11-9(30-32(26,27)15(18,19)20)5-8-10(14(11)31-33(28,29)16(21,22)23)13(25)7-4-2-1-3-6(7)12(8)24/h1-5H
InChIKeyFZJOHMOAXBXJIU-UHFFFAOYSA-N
XLogP3.06
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.33
LogP ≤ 53.06
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 [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 102434870) is [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is O=C1c2ccccc2C(=O)c2c1cc(OS(=O)(=O)C(F)(F)F)c(F)c2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is FZJOHMOAXBXJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F7O8S2/c17-11-9(30-32(26,27)15(18,19)20)5-8-10(14(11)31-33(28,29)16(21,22)23)13(25)7-4-2-1-3-6(7)12(8)24/h1-5H.
What are the key properties of [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 522.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-9,10-dioxo-4-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102434870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).