[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

C12H6F6O6S2 — CID 14976571

IUPAC[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12)C(F)(F)F
InChIInChI=1S/C12H6F6O6S2/c13-11(14,15)25(19,20)23-9-5-1-3-7-8(9)4-2-6-10(7)24-26(21,22)12(16,17)18/h1-6H
InChIKeyIFHGSECJTKJJIJ-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.30
Rot. Bonds4

About [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate

[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 14976571) has the molecular formula C12H6F6O6S2 and a molecular weight of 424.30 g/mol. Its IUPAC name is [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID14976571
Molecular FormulaC12H6F6O6S2
Molecular Weight424.30 g/mol
Exact Mass423.95
IUPAC Name[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12)C(F)(F)F
InChIInChI=1S/C12H6F6O6S2/c13-11(14,15)25(19,20)23-9-5-1-3-7-8(9)4-2-6-10(7)24-26(21,22)12(16,17)18/h1-6H
InChIKeyIFHGSECJTKJJIJ-UHFFFAOYSA-N
XLogP3.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate (CID 14976571) is [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12)C(F)(F)F.
What is the InChIKey of [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is IFHGSECJTKJJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6O6S2/c13-11(14,15)25(19,20)23-9-5-1-3-7-8(9)4-2-6-10(7)24-26(21,22)12(16,17)18/h1-6H.
What are the key properties of [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate?
[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 424.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 14976571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).