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

C14H20F6O6S2Si2 — CID 172787680

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

About [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate

[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (PubChem CID 172787680) has the molecular formula C14H20F6O6S2Si2 and a molecular weight of 518.60 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
PubChem CID172787680
Molecular FormulaC14H20F6O6S2Si2
Molecular Weight518.60 g/mol
Exact Mass518.01
IUPAC Name[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H20F6O6S2Si2/c1-29(2,3)9-7-10(25-27(21,22)13(15,16)17)12(30(4,5)6)11(8-9)26-28(23,24)14(18,19)20/h7-8H,1-6H3
InChIKeyPCVPQELYTKOTGS-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

(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
CID 122376066
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
[7-(4-trimethylsilylphenyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 169293670
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
phenyl-[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl]iodanium
CID 177401315

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (CID 172787680) is [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(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)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The InChIKey is PCVPQELYTKOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O6S2Si2/c1-29(2,3)9-7-10(25-27(21,22)13(15,16)17)12(30(4,5)6)11(8-9)26-28(23,24)14(18,19)20/h7-8H,1-6H3.
What are the key properties of [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
[3-(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 [3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 172787680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).