[2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C20H12F6O6S2 — CID 10929472

IUPAC[2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H12F6O6S2/c21-19(22,23)33(27,28)31-16-11-6-12-17(32-34(29,30)20(24,25)26)18(16)15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-12H
InChIKeyOJFFEWDHUJBNDF-UHFFFAOYSA-N
MW526.43 g/mol
LogP5.48
Rot. Bonds6

About [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 10929472) has the molecular formula C20H12F6O6S2 and a molecular weight of 526.43 g/mol. Its IUPAC name is [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID10929472
Molecular FormulaC20H12F6O6S2
Molecular Weight526.43 g/mol
Exact Mass526.00
IUPAC Name[2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H12F6O6S2/c21-19(22,23)33(27,28)31-16-11-6-12-17(32-34(29,30)20(24,25)26)18(16)15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-12H
InChIKeyOJFFEWDHUJBNDF-UHFFFAOYSA-N
XLogP5.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.48
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-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 10929472) is [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1ccccc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is OJFFEWDHUJBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O6S2/c21-19(22,23)33(27,28)31-16-11-6-12-17(32-34(29,30)20(24,25)26)18(16)15-10-5-4-9-14(15)13-7-2-1-3-8-13/h1-12H.
What are the key properties of [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 526.43 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10929472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).