(4-tritylphenyl) trifluoromethanesulfonate

C26H19F3O3S — CID 11712469

IUPAC(4-tritylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C26H19F3O3S/c27-26(28,29)33(30,31)32-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H
InChIKeyWMIFLEDWRTXFFZ-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.30
Rot. Bonds6

About (4-tritylphenyl) trifluoromethanesulfonate

(4-tritylphenyl) trifluoromethanesulfonate (PubChem CID 11712469) has the molecular formula C26H19F3O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is (4-tritylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tritylphenyl) trifluoromethanesulfonate
PubChem CID11712469
Molecular FormulaC26H19F3O3S
Molecular Weight468.50 g/mol
Exact Mass468.10
IUPAC Name(4-tritylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C26H19F3O3S/c27-26(28,29)33(30,31)32-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H
InChIKeyWMIFLEDWRTXFFZ-UHFFFAOYSA-N
XLogP6.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.30
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tritylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-tritylphenyl) trifluoromethanesulfonate (CID 11712469) is (4-tritylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tritylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-tritylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (4-tritylphenyl) trifluoromethanesulfonate?
The InChIKey is WMIFLEDWRTXFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O3S/c27-26(28,29)33(30,31)32-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H.
What are the key properties of (4-tritylphenyl) trifluoromethanesulfonate?
(4-tritylphenyl) trifluoromethanesulfonate has a molecular weight of 468.50 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tritylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11712469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).