(3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate

C11H15F3O3SSi — CID 16664978

IUPAC(3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C11H15F3O3SSi/c1-8-6-5-7-9(10(8)19(2,3)4)17-18(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyYOYWVTYGCQLXGJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.77
Rot. Bonds3

About (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate

(3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 16664978) has the molecular formula C11H15F3O3SSi and a molecular weight of 312.39 g/mol. Its IUPAC name is (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID16664978
Molecular FormulaC11H15F3O3SSi
Molecular Weight312.39 g/mol
Exact Mass312.05
IUPAC Name(3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C11H15F3O3SSi/c1-8-6-5-7-9(10(8)19(2,3)4)17-18(15,16)11(12,13)14/h5-7H,1-4H3
InChIKeyYOYWVTYGCQLXGJ-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.77
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-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 16664978) is (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate is Cc1cccc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.
What is the InChIKey of (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is YOYWVTYGCQLXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3SSi/c1-8-6-5-7-9(10(8)19(2,3)4)17-18(15,16)11(12,13)14/h5-7H,1-4H3.
What are the key properties of (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 312.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 16664978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).