[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C27H26F6O7S2Si — CID 135011141

IUPAC[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESC=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H26F6O7S2Si/c1-5-12-22-23(38-41(34,35)26(28,29)30)17-19(18-24(22)39-42(36,37)27(31,32)33)40-43(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-18H,1,12H2,2-4H3
InChIKeyXJSQVOGEJFVNJB-UHFFFAOYSA-N
MW668.71 g/mol
LogP5.81
Rot. Bonds10

About [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 135011141) has the molecular formula C27H26F6O7S2Si and a molecular weight of 668.71 g/mol. Its IUPAC name is [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID135011141
Molecular FormulaC27H26F6O7S2Si
Molecular Weight668.71 g/mol
Exact Mass668.08
IUPAC Name[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESC=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H26F6O7S2Si/c1-5-12-22-23(38-41(34,35)26(28,29)30)17-19(18-24(22)39-42(36,37)27(31,32)33)40-43(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-18H,1,12H2,2-4H3
InChIKeyXJSQVOGEJFVNJB-UHFFFAOYSA-N
XLogP5.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 11734717
2-[[(t-Butyldiphenylsilyl)oxy]methyl]-4-iodophenyl trifluoromethanesulfonate
CID 129843677
2-[1-[(t-Butyldiphenylsilyl)oxy]ethyl]-4-iodophenyl trifluoromethanesulfonate
CID 129843716
[4-Ethyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 134846291
[4-Benzyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 134846292
[4-(Triphenylsilyloxymethyl)phenyl] trifluoromethanesulfonate
CID 134878111
[3-[Tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate
CID 135010975
[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
[2-(2-Phenylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 10929472
[2-(2-Methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
[2-Fluoro-4-(3-fluorophenyl)-3-methylsulfonyloxyphenyl] methanesulfonate
CID 17866757

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 135011141) is [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is C=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is XJSQVOGEJFVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O7S2Si/c1-5-12-22-23(38-41(34,35)26(28,29)30)17-19(18-24(22)39-42(36,37)27(31,32)33)40-43(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-18H,1,12H2,2-4H3.
What are the key properties of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 668.71 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135011141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).