[4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C8H4F6O6S2 — CID 10429465

IUPAC[4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C8H4F6O6S2/c9-7(10,11)21(15,16)19-5-1-2-6(4-3-5)20-22(17,18)8(12,13)14/h1-4H
InChIKeyMGCGBLPJVJJHEB-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.14
Rot. Bonds4

About [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 10429465) has the molecular formula C8H4F6O6S2 and a molecular weight of 374.24 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID10429465
Molecular FormulaC8H4F6O6S2
Molecular Weight374.24 g/mol
Exact Mass373.94
IUPAC Name[4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C8H4F6O6S2/c9-7(10,11)21(15,16)19-5-1-2-6(4-3-5)20-22(17,18)8(12,13)14/h1-4H
InChIKeyMGCGBLPJVJJHEB-UHFFFAOYSA-N
XLogP2.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.14
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 [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 10429465) is [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is MGCGBLPJVJJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O6S2/c9-7(10,11)21(15,16)19-5-1-2-6(4-3-5)20-22(17,18)8(12,13)14/h1-4H.
What are the key properties of [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 374.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10429465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).