(5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate

C11H15F3O4SSi — CID 125494935

IUPAC(5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H15F3O4SSi/c1-17-8-5-6-10(20(2,3)4)9(7-8)18-19(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyVEXUBVNPRWTTMV-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.47
Rot. Bonds4

About (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate

(5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 125494935) has the molecular formula C11H15F3O4SSi and a molecular weight of 328.38 g/mol. Its IUPAC name is (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID125494935
Molecular FormulaC11H15F3O4SSi
Molecular Weight328.38 g/mol
Exact Mass328.04
IUPAC Name(5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H15F3O4SSi/c1-17-8-5-6-10(20(2,3)4)9(7-8)18-19(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyVEXUBVNPRWTTMV-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 125494935) is (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate is COc1ccc([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is VEXUBVNPRWTTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4SSi/c1-17-8-5-6-10(20(2,3)4)9(7-8)18-19(15,16)11(12,13)14/h5-7H,1-4H3.
What are the key properties of (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 328.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 125494935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).