(4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate

C16H16ClF3O3SSi — CID 132547032

IUPAC(4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(Cl)cc(-c2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16ClF3O3SSi/c1-25(2,3)14-10-12(17)9-13(11-7-5-4-6-8-11)15(14)23-24(21,22)16(18,19)20/h4-10H,1-3H3
InChIKeyDTWYPSJIVMPMBX-UHFFFAOYSA-N
MW408.90 g/mol
LogP4.78
Rot. Bonds4

About (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate

(4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 132547032) has the molecular formula C16H16ClF3O3SSi and a molecular weight of 408.90 g/mol. Its IUPAC name is (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID132547032
Molecular FormulaC16H16ClF3O3SSi
Molecular Weight408.90 g/mol
Exact Mass408.02
IUPAC Name(4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(Cl)cc(-c2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H16ClF3O3SSi/c1-25(2,3)14-10-12(17)9-13(11-7-5-4-6-8-11)15(14)23-24(21,22)16(18,19)20/h4-10H,1-3H3
InChIKeyDTWYPSJIVMPMBX-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 54.78
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 (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate (CID 132547032) is (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate is C[Si](C)(C)c1cc(Cl)cc(-c2ccccc2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is DTWYPSJIVMPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3O3SSi/c1-25(2,3)14-10-12(17)9-13(11-7-5-4-6-8-11)15(14)23-24(21,22)16(18,19)20/h4-10H,1-3H3.
What are the key properties of (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate?
(4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 408.90 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-phenyl-6-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 132547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).