[8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate

C12H8F6O7S2 — CID 59192495

IUPAC[8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C1CCCc2c(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C12H8F6O7S2/c13-11(14,15)26(20,21)24-6-4-8-7(2-1-3-9(8)19)10(5-6)25-27(22,23)12(16,17)18/h4-5H,1-3H2
InChIKeyXRTULBFZSASHLT-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.66
Rot. Bonds4

About [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate

[8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 59192495) has the molecular formula C12H8F6O7S2 and a molecular weight of 442.31 g/mol. Its IUPAC name is [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID59192495
Molecular FormulaC12H8F6O7S2
Molecular Weight442.31 g/mol
Exact Mass441.96
IUPAC Name[8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=C1CCCc2c(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C12H8F6O7S2/c13-11(14,15)26(20,21)24-6-4-8-7(2-1-3-9(8)19)10(5-6)25-27(22,23)12(16,17)18/h4-5H,1-3H2
InChIKeyXRTULBFZSASHLT-UHFFFAOYSA-N
XLogP2.66
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate (CID 59192495) is [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate is O=C1CCCc2c(OS(=O)(=O)C(F)(F)F)cc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is XRTULBFZSASHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O7S2/c13-11(14,15)26(20,21)24-6-4-8-7(2-1-3-9(8)19)10(5-6)25-27(22,23)12(16,17)18/h4-5H,1-3H2.
What are the key properties of [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate?
[8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 442.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-oxo-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59192495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).