[2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate

C14H8F6O6S2 — CID 11408321

IUPAC[2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-7-3-1-5-9(11)10-6-2-4-8-12(10)26-28(23,24)14(18,19)20/h1-8H
InChIKeyVAEJFEYIJHDWKE-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.81
Rot. Bonds5

About [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate

[2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 11408321) has the molecular formula C14H8F6O6S2 and a molecular weight of 450.33 g/mol. Its IUPAC name is [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID11408321
Molecular FormulaC14H8F6O6S2
Molecular Weight450.33 g/mol
Exact Mass449.97
IUPAC Name[2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-7-3-1-5-9(11)10-6-2-4-8-12(10)26-28(23,24)14(18,19)20/h1-8H
InChIKeyVAEJFEYIJHDWKE-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 [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate (CID 11408321) is [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1ccccc1OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is VAEJFEYIJHDWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O6S2/c15-13(16,17)27(21,22)25-11-7-3-1-5-9(11)10-6-2-4-8-12(10)26-28(23,24)14(18,19)20/h1-8H.
What are the key properties of [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate?
[2-[2-(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 [2-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11408321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).