[3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C9H3F9O6S2 — CID 54517232

IUPAC[3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3F9O6S2/c10-7(11,12)5-3-4(23-25(19,20)8(13,14)15)1-2-6(5)24-26(21,22)9(16,17)18/h1-3H
InChIKeyYNFUHQOHAUUEOW-UHFFFAOYSA-N
MW442.23 g/mol
LogP3.16
Rot. Bonds4

About [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 54517232) has the molecular formula C9H3F9O6S2 and a molecular weight of 442.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID54517232
Molecular FormulaC9H3F9O6S2
Molecular Weight442.23 g/mol
Exact Mass441.92
IUPAC Name[3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3F9O6S2/c10-7(11,12)5-3-4(23-25(19,20)8(13,14)15)1-2-6(5)24-26(21,22)9(16,17)18/h1-3H
InChIKeyYNFUHQOHAUUEOW-UHFFFAOYSA-N
XLogP3.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 53.16
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 [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 54517232) is [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(OS(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is YNFUHQOHAUUEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F9O6S2/c10-7(11,12)5-3-4(23-25(19,20)8(13,14)15)1-2-6(5)24-26(21,22)9(16,17)18/h1-3H.
What are the key properties of [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 442.23 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54517232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).