(2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate

C11H15F3O4SSi — CID 12027131

IUPAC(2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O4SSi/c1-17-8-6-5-7-9(20(2,3)4)10(8)18-19(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyJORPFFMUOIUVHO-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.47
Rot. Bonds4

About (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate

(2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 12027131) has the molecular formula C11H15F3O4SSi and a molecular weight of 328.38 g/mol. Its IUPAC name is (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID12027131
Molecular FormulaC11H15F3O4SSi
Molecular Weight328.38 g/mol
Exact Mass328.04
IUPAC Name(2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCOc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O4SSi/c1-17-8-6-5-7-9(20(2,3)4)10(8)18-19(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyJORPFFMUOIUVHO-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 (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate (CID 12027131) is (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate is COc1cccc([Si](C)(C)C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is JORPFFMUOIUVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4SSi/c1-17-8-6-5-7-9(20(2,3)4)10(8)18-19(15,16)11(12,13)14/h5-7H,1-4H3.
What are the key properties of (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate?
(2-methoxy-6-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 (2-methoxy-6-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 12027131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).