(4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate

C10H12F3IO3SSi — CID 91801288

IUPAC(4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(I)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3IO3SSi/c1-19(2,3)9-6-7(14)4-5-8(9)17-18(15,16)10(11,12)13/h4-6H,1-3H3
InChIKeyWASQEUNGNDPXGQ-UHFFFAOYSA-N
MW424.25 g/mol
LogP3.06
Rot. Bonds3

About (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate

(4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 91801288) has the molecular formula C10H12F3IO3SSi and a molecular weight of 424.25 g/mol. Its IUPAC name is (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID91801288
Molecular FormulaC10H12F3IO3SSi
Molecular Weight424.25 g/mol
Exact Mass423.93
IUPAC Name(4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(I)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3IO3SSi/c1-19(2,3)9-6-7(14)4-5-8(9)17-18(15,16)10(11,12)13/h4-6H,1-3H3
InChIKeyWASQEUNGNDPXGQ-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Phenyl nonafluorobutane-1-sulfonate
CID 429733
Phenyl Trifluoromethanesulfonate
CID 548641
2-Iodophenyl Trifluoromethanesulfonate
CID 10784152
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
4-Methyl-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11449792
2-Methyl-6-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 12182646
m-Fluorophenyl trifluoromethanesulfonate
CID 550560
4-Fluorophenyl trifluoromethanesulfonate
CID 10977674
4-Chloro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10980513
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
Trifluoromethanesulfonic acid 3-iodophenyl ester
CID 10594115
4-Iodophenyl trifluoromethanesulfonate
CID 10736693

Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 91801288) is (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate is C[Si](C)(C)c1cc(I)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is WASQEUNGNDPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3IO3SSi/c1-19(2,3)9-6-7(14)4-5-8(9)17-18(15,16)10(11,12)13/h4-6H,1-3H3.
What are the key properties of (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 424.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 91801288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).