[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate

C14H20F6O6S2Si2 — CID 11249382

IUPAC[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H20F6O6S2Si2/c1-29(2,3)11-7-10(26-28(23,24)14(18,19)20)12(30(4,5)6)8-9(11)25-27(21,22)13(15,16)17/h7-8H,1-6H3
InChIKeyBZSLFYMKJPECFT-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.23
Rot. Bonds6

About [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate

[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (PubChem CID 11249382) has the molecular formula C14H20F6O6S2Si2 and a molecular weight of 518.60 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
PubChem CID11249382
Molecular FormulaC14H20F6O6S2Si2
Molecular Weight518.60 g/mol
Exact Mass518.01
IUPAC Name[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H20F6O6S2Si2/c1-29(2,3)11-7-10(26-28(23,24)14(18,19)20)12(30(4,5)6)8-9(11)25-27(21,22)13(15,16)17/h7-8H,1-6H3
InChIKeyBZSLFYMKJPECFT-UHFFFAOYSA-N
XLogP3.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
Bis(trifluoromethanesulfonic acid)p-phenylene ester
CID 10429465
2-(tert-Butyldimethylsilyl)-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 122227854
4,5-Difluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10860596
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
[3-(Trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
CID 90467841
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
(3,6-Difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 156804510
[2,4-Bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
4-Iodo-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 91801288
4,5-Diiodo-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 91801290
5-Iodo-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 91801295

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (CID 11249382) is [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is C[Si](C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The InChIKey is BZSLFYMKJPECFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O6S2Si2/c1-29(2,3)11-7-10(26-28(23,24)14(18,19)20)12(30(4,5)6)8-9(11)25-27(21,22)13(15,16)17/h7-8H,1-6H3.
What are the key properties of [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate has a molecular weight of 518.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11249382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).