(3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate

C10H11F5O3SSi — CID 156804510

IUPAC(3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1c(F)ccc(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F5O3SSi/c1-20(2,3)9-7(12)5-4-6(11)8(9)18-19(16,17)10(13,14)15/h4-5H,1-3H3
InChIKeyICHJFVMYBABVOT-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.74
Rot. Bonds3

About (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate

(3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 156804510) has the molecular formula C10H11F5O3SSi and a molecular weight of 334.34 g/mol. Its IUPAC name is (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID156804510
Molecular FormulaC10H11F5O3SSi
Molecular Weight334.34 g/mol
Exact Mass334.01
IUPAC Name(3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1c(F)ccc(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F5O3SSi/c1-20(2,3)9-7(12)5-4-6(11)8(9)18-19(16,17)10(13,14)15/h4-5H,1-3H3
InChIKeyICHJFVMYBABVOT-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.74
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 (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 156804510) is (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate is C[Si](C)(C)c1c(F)ccc(F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is ICHJFVMYBABVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O3SSi/c1-20(2,3)9-7(12)5-4-6(11)8(9)18-19(16,17)10(13,14)15/h4-5H,1-3H3.
What are the key properties of (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 334.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 156804510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).