[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate

C41H43F3O6SSi2 — CID 135010974

IUPAC[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](Oc1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC=O)c(OS(=O)(=O)C(F)(F)F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H43F3O6SSi2/c1-39(2,3)52(32-19-11-7-12-20-32,33-21-13-8-14-22-33)49-31-29-37(48-51(46,47)41(42,43)44)36(27-28-45)38(30-31)50-53(40(4,5)6,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,28-30H,27H2,1-6H3
InChIKeyGGDLEOZNXNSPTE-UHFFFAOYSA-N
MW777.02 g/mol
LogP7.53
Rot. Bonds12

About [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate

[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate (PubChem CID 135010974) has the molecular formula C41H43F3O6SSi2 and a molecular weight of 777.02 g/mol. Its IUPAC name is [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate
PubChem CID135010974
Molecular FormulaC41H43F3O6SSi2
Molecular Weight777.02 g/mol
Exact Mass776.23
IUPAC Name[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](Oc1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC=O)c(OS(=O)(=O)C(F)(F)F)c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H43F3O6SSi2/c1-39(2,3)52(32-19-11-7-12-20-32,33-21-13-8-14-22-33)49-31-29-37(48-51(46,47)41(42,43)44)36(27-28-45)38(30-31)50-53(40(4,5)6,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,28-30H,27H2,1-6H3
InChIKeyGGDLEOZNXNSPTE-UHFFFAOYSA-N
XLogP7.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[[tert-butyl(diphenyl)silyl]oxy]benzaldehyde
CID 44598255
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate
CID 10930472
methyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyphenyl]acetate
CID 57443556
[4-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)but-2-enyl]-2-methoxyphenyl] trifluoromethanesulfonate
CID 10627315
4-[tert-butyl(diphenyl)silyl]oxy-3-methoxybenzaldehyde
CID 11395179
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
(3-bromonaphthalen-2-yl)oxy-tert-butyl-diphenylsilane
CID 101484237
[4-[tert-butyl(diphenyl)silyl]oxy-2,6-bis(ethenyl)phenyl] acetate
CID 102427831
N-[2-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyphenyl]methanesulfonamide
CID 101199405
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4,4,4-trifluorobutanal
CID 91243665

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate (CID 135010974) is [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate is CC(C)(C)[Si](Oc1cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC=O)c(OS(=O)(=O)C(F)(F)F)c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is GGDLEOZNXNSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3O6SSi2/c1-39(2,3)52(32-19-11-7-12-20-32,33-21-13-8-14-22-33)49-31-29-37(48-51(46,47)41(42,43)44)36(27-28-45)38(30-31)50-53(40(4,5)6,34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,28-30H,27H2,1-6H3.
What are the key properties of [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate?
[3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 777.02 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-(2-oxoethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135010974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).