[5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

C12H4F6O8S2 — CID 10813578

IUPAC[5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=C1C=CC(=O)c2c(OS(=O)(=O)C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C12H4F6O8S2/c13-11(14,15)27(21,22)25-7-3-4-8(26-28(23,24)12(16,17)18)10-6(20)2-1-5(19)9(7)10/h1-4H
InChIKeyGJLMWMXGICLUQW-UHFFFAOYSA-N
MW454.28 g/mol
LogP2.08
Rot. Bonds4

About [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

[5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 10813578) has the molecular formula C12H4F6O8S2 and a molecular weight of 454.28 g/mol. Its IUPAC name is [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID10813578
Molecular FormulaC12H4F6O8S2
Molecular Weight454.28 g/mol
Exact Mass453.93
IUPAC Name[5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=C1C=CC(=O)c2c(OS(=O)(=O)C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C12H4F6O8S2/c13-11(14,15)27(21,22)25-7-3-4-8(26-28(23,24)12(16,17)18)10-6(20)2-1-5(19)9(7)10/h1-4H
InChIKeyGJLMWMXGICLUQW-UHFFFAOYSA-N
XLogP2.08
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 52.08
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 [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 10813578) is [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is O=C1C=CC(=O)c2c(OS(=O)(=O)C(F)(F)F)ccc(OS(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is GJLMWMXGICLUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F6O8S2/c13-11(14,15)27(21,22)25-7-3-4-8(26-28(23,24)12(16,17)18)10-6(20)2-1-5(19)9(7)10/h1-4H.
What are the key properties of [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
[5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 454.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-dioxo-4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10813578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).