[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate

C20H29F3O5SSi — CID 59442972

IUPAC[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
SMILESCCC1(CC)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(O[Si](C)(C)C(C)(C)C)cc2O1
InChIInChI=1S/C20H29F3O5SSi/c1-8-19(9-2)13-17(27-29(24,25)20(21,22)23)15-11-10-14(12-16(15)26-19)28-30(6,7)18(3,4)5/h10-13H,8-9H2,1-7H3
InChIKeyJDJHDWXLKYJLRO-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.23
Rot. Bonds6

About [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate

[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate (PubChem CID 59442972) has the molecular formula C20H29F3O5SSi and a molecular weight of 466.59 g/mol. Its IUPAC name is [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
PubChem CID59442972
Molecular FormulaC20H29F3O5SSi
Molecular Weight466.59 g/mol
Exact Mass466.15
IUPAC Name[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate
SMILESCCC1(CC)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(O[Si](C)(C)C(C)(C)C)cc2O1
InChIInChI=1S/C20H29F3O5SSi/c1-8-19(9-2)13-17(27-29(24,25)20(21,22)23)15-11-10-14(12-16(15)26-19)28-30(6,7)18(3,4)5/h10-13H,8-9H2,1-7H3
InChIKeyJDJHDWXLKYJLRO-UHFFFAOYSA-N
XLogP6.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate (CID 59442972) is [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate is CCC1(CC)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(O[Si](C)(C)C(C)(C)C)cc2O1.
What is the InChIKey of [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate?
The InChIKey is JDJHDWXLKYJLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O5SSi/c1-8-19(9-2)13-17(27-29(24,25)20(21,22)23)15-11-10-14(12-16(15)26-19)28-30(6,7)18(3,4)5/h10-13H,8-9H2,1-7H3.
What are the key properties of [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate?
[7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate has a molecular weight of 466.59 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[tert-butyl(dimethyl)silyl]oxy-2,2-diethylchromen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59442972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).