[3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate

C13H18F3IO4SSi — CID 134884842

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C13H18F3IO4SSi/c1-12(2,3)23(4,5)21-10-8-6-7-9(11(10)17)20-22(18,19)13(14,15)16/h6-8H,1-5H3
InChIKeyOLUGSYOPIPUHQV-UHFFFAOYSA-N
MW482.33 g/mol
LogP4.90
Rot. Bonds4

About [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate

[3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate (PubChem CID 134884842) has the molecular formula C13H18F3IO4SSi and a molecular weight of 482.33 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate
PubChem CID134884842
Molecular FormulaC13H18F3IO4SSi
Molecular Weight482.33 g/mol
Exact Mass481.97
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C13H18F3IO4SSi/c1-12(2,3)23(4,5)21-10-8-6-7-9(11(10)17)20-22(18,19)13(14,15)16/h6-8H,1-5H3
InChIKeyOLUGSYOPIPUHQV-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
2-Iodo-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 102129048
2-(tert-Butyldimethylsilyl)-1,3-phenylene Bis(trifluoromethanesulfonate)
CID 122227854
[3-(Trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl] trifluoromethanesulfonate
CID 90467841
[2,4-Bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
4-Iodo-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 91801288
4,5-Diiodo-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 91801290
5-Iodo-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
CID 91801295
(2-Iodo-6-trimethylsilylphenyl) trifluoromethanesulfonate
CID 101903948
3,5-Bis(trifluoromethanesulfonyloxy)iodobenzene
CID 129861527
(2-Trimethylsilylcyclohexa-1,3,5-trien-1-yl) trifluoromethanesulfonate
CID 134850248
[3-[Tert-butyl(diphenyl)silyl]oxyphenyl] trifluoromethanesulfonate
CID 135010975

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate (CID 134884842) is [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)Oc1cccc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate?
The InChIKey is OLUGSYOPIPUHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3IO4SSi/c1-12(2,3)23(4,5)21-10-8-6-7-9(11(10)17)20-22(18,19)13(14,15)16/h6-8H,1-5H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate?
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate has a molecular weight of 482.33 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134884842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).