[2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate

C16H27F3O3SSi2 — CID 164669166

IUPAC[2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)c1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H27F3O3SSi2/c1-15(2,3)25(7,8)13-11-9-10-12(24(4,5)6)14(13)22-23(20,21)16(17,18)19/h9-11H,1-8H3
InChIKeyDLPMYKZWDCEINK-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.18
Rot. Bonds4

About [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate

[2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate (PubChem CID 164669166) has the molecular formula C16H27F3O3SSi2 and a molecular weight of 412.62 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate
PubChem CID164669166
Molecular FormulaC16H27F3O3SSi2
Molecular Weight412.62 g/mol
Exact Mass412.12
IUPAC Name[2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)c1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H27F3O3SSi2/c1-15(2,3)25(7,8)13-11-9-10-12(24(4,5)6)14(13)22-23(20,21)16(17,18)19/h9-11H,1-8H3
InChIKeyDLPMYKZWDCEINK-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.18
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-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
4-Methyl-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11449792
2-Methyl-6-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182646
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
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
tert-Butyl(2,5-difluorophenoxy)dimethylsilane
CID 11230299
Methanesulfonic acid, trifluoro-, 5-methyl-2-(trimethylsilyl)phenyl ester
CID 12141974
3-Methyl-2-(trimethylsilyl)phenyl 1,1,1-trifluoromethanesulfonate
CID 16664978
Trifluoromethanesulfonic acid 2-(trimethylsilyloxy)phenyl ester
CID 89544622
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate (CID 164669166) is [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)c1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The InChIKey is DLPMYKZWDCEINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O3SSi2/c1-15(2,3)25(7,8)13-11-9-10-12(24(4,5)6)14(13)22-23(20,21)16(17,18)19/h9-11H,1-8H3.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate?
[2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate has a molecular weight of 412.62 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]-6-trimethylsilylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).