[4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate

C17H23F3O3S2Si2 — CID 135029917

IUPAC[4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(-c2cccs2)cc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3O3S2Si2/c1-26(2,3)14-10-12(13-8-7-9-24-13)11-15(27(4,5)6)16(14)23-25(21,22)17(18,19)20/h7-11H,1-6H3
InChIKeyMYKUJHUADACXSW-UHFFFAOYSA-N
MW452.67 g/mol
LogP4.73
Rot. Bonds5

About [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate

[4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (PubChem CID 135029917) has the molecular formula C17H23F3O3S2Si2 and a molecular weight of 452.67 g/mol. Its IUPAC name is [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
PubChem CID135029917
Molecular FormulaC17H23F3O3S2Si2
Molecular Weight452.67 g/mol
Exact Mass452.06
IUPAC Name[4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(-c2cccs2)cc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3O3S2Si2/c1-26(2,3)14-10-12(13-8-7-9-24-13)11-15(27(4,5)6)16(14)23-25(21,22)17(18,19)20/h7-11H,1-6H3
InChIKeyMYKUJHUADACXSW-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.73
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (CID 135029917) is [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is C[Si](C)(C)c1cc(-c2cccs2)cc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The InChIKey is MYKUJHUADACXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O3S2Si2/c1-26(2,3)14-10-12(13-8-7-9-24-13)11-15(27(4,5)6)16(14)23-25(21,22)17(18,19)20/h7-11H,1-6H3.
What are the key properties of [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
[4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate has a molecular weight of 452.67 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-thiophen-2-yl-2,6-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135029917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).