[3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate

C13H19F3O3SSi — CID 162409965

IUPAC[3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C[Si](C)(C)C
InChIInChI=1S/C13H19F3O3SSi/c1-9-6-11(19-20(17,18)13(14,15)16)7-10(2)12(9)8-21(3,4)5/h6-7H,8H2,1-5H3
InChIKeyHADQJDXIDXMXFN-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.95
Rot. Bonds4

About [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate

[3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate (PubChem CID 162409965) has the molecular formula C13H19F3O3SSi and a molecular weight of 340.44 g/mol. Its IUPAC name is [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
PubChem CID162409965
Molecular FormulaC13H19F3O3SSi
Molecular Weight340.44 g/mol
Exact Mass340.08
IUPAC Name[3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C[Si](C)(C)C
InChIInChI=1S/C13H19F3O3SSi/c1-9-6-11(19-20(17,18)13(14,15)16)7-10(2)12(9)8-21(3,4)5/h6-7H,8H2,1-5H3
InChIKeyHADQJDXIDXMXFN-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate (CID 162409965) is [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C[Si](C)(C)C.
What is the InChIKey of [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is HADQJDXIDXMXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3SSi/c1-9-6-11(19-20(17,18)13(14,15)16)7-10(2)12(9)8-21(3,4)5/h6-7H,8H2,1-5H3.
What are the key properties of [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 340.44 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162409965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).