[4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate

C25H17F3O3S — CID 153387736

IUPAC[4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C25H17F3O3S/c26-25(27,28)32(29,30)31-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-17H
InChIKeyMROMBIGWBRZBDK-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.92
Rot. Bonds5

About [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate

[4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 153387736) has the molecular formula C25H17F3O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID153387736
Molecular FormulaC25H17F3O3S
Molecular Weight454.47 g/mol
Exact Mass454.09
IUPAC Name[4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C25H17F3O3S/c26-25(27,28)32(29,30)31-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-17H
InChIKeyMROMBIGWBRZBDK-UHFFFAOYSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate (CID 153387736) is [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(F)(F)F.
What is the InChIKey of [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is MROMBIGWBRZBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O3S/c26-25(27,28)32(29,30)31-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-17H.
What are the key properties of [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate?
[4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 454.47 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-diphenylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 153387736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).