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

C14H8F6O6S2 — CID 4169192

IUPAC[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-28(23,24)14(18,19)20/h1-8H
InChIKeyQOGGVQWGZDAVFU-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.81
Rot. Bonds5

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

[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 4169192) has the molecular formula C14H8F6O6S2 and a molecular weight of 450.33 g/mol. Its IUPAC name is [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID4169192
Molecular FormulaC14H8F6O6S2
Molecular Weight450.33 g/mol
Exact Mass449.97
IUPAC Name[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-28(23,24)14(18,19)20/h1-8H
InChIKeyQOGGVQWGZDAVFU-UHFFFAOYSA-N
XLogP3.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.81
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-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (CID 4169192) is [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is QOGGVQWGZDAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-28(23,24)14(18,19)20/h1-8H.
What are the key properties of [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 450.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 4169192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).