[4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate

C26H21F3O4SSi — CID 134878111

IUPAC[4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3O4SSi/c27-26(28,29)34(30,31)33-22-18-16-21(17-19-22)20-32-35(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2
InChIKeyXCWKNCKVLNUJSE-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.10
Rot. Bonds8

About [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate

[4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate (PubChem CID 134878111) has the molecular formula C26H21F3O4SSi and a molecular weight of 514.60 g/mol. Its IUPAC name is [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate
PubChem CID134878111
Molecular FormulaC26H21F3O4SSi
Molecular Weight514.60 g/mol
Exact Mass514.09
IUPAC Name[4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3O4SSi/c27-26(28,29)34(30,31)33-22-18-16-21(17-19-22)20-32-35(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2
InChIKeyXCWKNCKVLNUJSE-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Related Compounds

2-[[(t-Butyldiphenylsilyl)oxy]methyl]-4-iodophenyl trifluoromethanesulfonate
CID 129843677
2-[1-[(t-Butyldiphenylsilyl)oxy]ethyl]-4-iodophenyl trifluoromethanesulfonate
CID 129843716
[5-[Tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 135011141
(2-Triphenylsilylphenyl) trifluoromethanesulfonate
CID 135076346
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]phenyl] trifluoromethanesulfonate
CID 135079113
[4-[(Z)-1,2-diphenyl-2-[4-(trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl]ethenyl]-2-trimethylsilylphenyl] trifluoromethanesulfonate
CID 168303046
Bis(trifluoromethanesulfonic acid)diphenylmethylenebis(4,1-phenylene) ester
CID 11534583
(4-Tritylphenyl) trifluoromethanesulfonate
CID 11712469
[4-[1-[4-[Tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylpent-1-enyl]phenyl] trifluoromethanesulfonate
CID 91550496
[4-[2-[2-[4-(Trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
CID 118249513
[4-(3,5-Diphenylphenyl)phenyl] trifluoromethanesulfonate
CID 153387736
Hydroxy-dimethyl-(4-methylphenyl)silane;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene;[4-(trifluoromethyl)phenyl] methanesulfonate
CID 157973591

Frequently Asked Questions

What is the IUPAC name of [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate (CID 134878111) is [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(CO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is XCWKNCKVLNUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4SSi/c27-26(28,29)34(30,31)33-22-18-16-21(17-19-22)20-32-35(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2.
What are the key properties of [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate?
[4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 514.60 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134878111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).