[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate

C20H24F3IO5SSi — CID 11858935

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1cc(OCc2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C20H24F3IO5SSi/c1-19(2,3)31(4,5)29-17-12-15(27-13-14-9-7-6-8-10-14)11-16(18(17)24)28-30(25,26)20(21,22)23/h6-12H,13H2,1-5H3
InChIKeyLGNKVKYKCUGQMZ-UHFFFAOYSA-N
MW588.46 g/mol
LogP6.48
Rot. Bonds7

About [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate

[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate (PubChem CID 11858935) has the molecular formula C20H24F3IO5SSi and a molecular weight of 588.46 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
PubChem CID11858935
Molecular FormulaC20H24F3IO5SSi
Molecular Weight588.46 g/mol
Exact Mass588.01
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)Oc1cc(OCc2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1I
InChIInChI=1S/C20H24F3IO5SSi/c1-19(2,3)31(4,5)29-17-12-15(27-13-14-9-7-6-8-10-14)11-16(18(17)24)28-30(25,26)20(21,22)23/h6-12H,13H2,1-5H3
InChIKeyLGNKVKYKCUGQMZ-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
tert-butyl-dimethyl-(4-phenylmethoxyphenoxy)silane
CID 532661
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]propane-1,2-diol
CID 71251677
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11387547
[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 154733280
[1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethoxy]-tert-butyl-dimethylsilane
CID 68838926
tert-butyl-[4-[(E)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 89404905
tert-butyl-[4-[3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]prop-1-enyl]-2-phenylmethoxyphenoxy]-dimethylsilane
CID 123893519
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
(5-bromo-4-methoxy-2-phenylmethoxyphenoxy)-tert-butyl-dimethylsilane
CID 59089862
2-[2-[tert-butyl(dimethyl)silyl]oxyoxiran-2-yl]-3-methoxy-5-phenylmethoxyphenol
CID 153336312
(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 102452219

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate (CID 11858935) is [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)Oc1cc(OCc2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1I.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is LGNKVKYKCUGQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3IO5SSi/c1-19(2,3)31(4,5)29-17-12-15(27-13-14-9-7-6-8-10-14)11-16(18(17)24)28-30(25,26)20(21,22)23/h6-12H,13H2,1-5H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate?
[3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 588.46 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11858935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).