[bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate

C22H19F3O5S — CID 18757217

IUPAC[bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate
SMILESCOc1ccc(C(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H19F3O5S/c1-28-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16,30-31(26,27)22(23,24)25)18-10-14-20(29-2)15-11-18/h3-15H,1-2H3
InChIKeyAVDKSGRDBCYNOM-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.86
Rot. Bonds7

About [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate

[bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate (PubChem CID 18757217) has the molecular formula C22H19F3O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate
PubChem CID18757217
Molecular FormulaC22H19F3O5S
Molecular Weight452.45 g/mol
Exact Mass452.09
IUPAC Name[bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate
SMILESCOc1ccc(C(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H19F3O5S/c1-28-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16,30-31(26,27)22(23,24)25)18-10-14-20(29-2)15-11-18/h3-15H,1-2H3
InChIKeyAVDKSGRDBCYNOM-UHFFFAOYSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate?
The IUPAC name of [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate (CID 18757217) is [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate is COc1ccc(C(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate?
The InChIKey is AVDKSGRDBCYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O5S/c1-28-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16,30-31(26,27)22(23,24)25)18-10-14-20(29-2)15-11-18/h3-15H,1-2H3.
What are the key properties of [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate?
[bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate has a molecular weight of 452.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methoxyphenyl)-phenylmethyl] trifluoromethanesulfonate is sourced from PubChem (CID 18757217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).