(4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate

C10H11F3I2O3SSi — CID 91801290

IUPAC(4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(I)c(I)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3I2O3SSi/c1-20(2,3)9-5-7(15)6(14)4-8(9)18-19(16,17)10(11,12)13/h4-5H,1-3H3
InChIKeyCMOXOANTLMFRSC-UHFFFAOYSA-N
MW550.15 g/mol
LogP3.67
Rot. Bonds3

About (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate

(4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate (PubChem CID 91801290) has the molecular formula C10H11F3I2O3SSi and a molecular weight of 550.15 g/mol. Its IUPAC name is (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate
PubChem CID91801290
Molecular FormulaC10H11F3I2O3SSi
Molecular Weight550.15 g/mol
Exact Mass549.82
IUPAC Name(4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate
SMILESC[Si](C)(C)c1cc(I)c(I)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3I2O3SSi/c1-20(2,3)9-5-7(15)6(14)4-8(9)18-19(16,17)10(11,12)13/h4-5H,1-3H3
InChIKeyCMOXOANTLMFRSC-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.15
LogP ≤ 53.67
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'}

Analyze (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Iodophenyl Trifluoromethanesulfonate
CID 10784152
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
2,5-Bis(trimethylsilyl)-1,4-phenylene Bis(trifluoromethanesulfonate)
CID 11249382
Trifluoromethanesulfonic acid 3-iodophenyl ester
CID 10594115
4-Iodophenyl trifluoromethanesulfonate
CID 10736693
4,5-Difluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 10860596
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-4-fluorobenzene
CID 11197861
Trifluoromethanesulfonic acid 2-(trimethylsilyloxy)phenyl ester
CID 89544622
3-Fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 101903942
Silyl phenyl triflate
CID 162534336
(3,6-Difluoro-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 156804510
[2,4-Bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950

Frequently Asked Questions

What is the IUPAC name of (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate (CID 91801290) is (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate is C[Si](C)(C)c1cc(I)c(I)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
The InChIKey is CMOXOANTLMFRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3I2O3SSi/c1-20(2,3)9-5-7(15)6(14)4-8(9)18-19(16,17)10(11,12)13/h4-5H,1-3H3.
What are the key properties of (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate?
(4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate has a molecular weight of 550.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diiodo-2-trimethylsilylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 91801290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).