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

C13H21F3O3SSi2 — CID 56953950

IUPAC[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c1
InChIInChI=1S/C13H21F3O3SSi2/c1-21(2,3)10-7-8-11(12(9-10)22(4,5)6)19-20(17,18)13(14,15)16/h7-9H,1-6H3
InChIKeyNDYXFFDMRXBBCU-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.01
Rot. Bonds4

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

[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (PubChem CID 56953950) has the molecular formula C13H21F3O3SSi2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
PubChem CID56953950
Molecular FormulaC13H21F3O3SSi2
Molecular Weight370.54 g/mol
Exact Mass370.07
IUPAC Name[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c1
InChIInChI=1S/C13H21F3O3SSi2/c1-21(2,3)10-7-8-11(12(9-10)22(4,5)6)19-20(17,18)13(14,15)16/h7-9H,1-6H3
InChIKeyNDYXFFDMRXBBCU-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 172787680
[2-[dimethyl(phenyl)silyl]phenyl] trifluoromethanesulfonate
CID 135020579
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
CID 122376066
phenyl-[4-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl]iodanium
CID 177401315
[6-methyl-2-[6-methyl-3-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl] trifluoromethanesulfonate
CID 11092040
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
(5-hydroxy-3-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 122231823
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[7-(4-trimethylsilylphenyl)naphthalen-2-yl] trifluoromethanesulfonate
CID 169293670

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate (CID 56953950) is [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is C[Si](C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c1.
What is the InChIKey of [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
The InChIKey is NDYXFFDMRXBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3SSi2/c1-21(2,3)10-7-8-11(12(9-10)22(4,5)6)19-20(17,18)13(14,15)16/h7-9H,1-6H3.
What are the key properties of [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate?
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate has a molecular weight of 370.54 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56953950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).