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

C18H25F3O5SSi — CID 59442939

IUPAC[7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate
SMILESCC1(C)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(O[Si](C)(C)C(C)(C)C)cc2O1
InChIInChI=1S/C18H25F3O5SSi/c1-16(2,3)28(6,7)26-12-8-9-13-14(10-12)24-17(4,5)11-15(13)25-27(22,23)18(19,20)21/h8-11H,1-7H3
InChIKeyOPVAGLNCNHDLRS-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.45
Rot. Bonds4

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

[7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate (PubChem CID 59442939) has the molecular formula C18H25F3O5SSi and a molecular weight of 438.54 g/mol. Its IUPAC name is [7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate
PubChem CID59442939
Molecular FormulaC18H25F3O5SSi
Molecular Weight438.54 g/mol
Exact Mass438.11
IUPAC Name[7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate
SMILESCC1(C)C=C(OS(=O)(=O)C(F)(F)F)c2ccc(O[Si](C)(C)C(C)(C)C)cc2O1
InChIInChI=1S/C18H25F3O5SSi/c1-16(2,3)28(6,7)26-12-8-9-13-14(10-12)24-17(4,5)11-15(13)25-27(22,23)18(19,20)21/h8-11H,1-7H3
InChIKeyOPVAGLNCNHDLRS-UHFFFAOYSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.45
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-dimethylchromen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate (CID 59442939) is [7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate is CC1(C)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-dimethylchromen-4-yl] trifluoromethanesulfonate?
The InChIKey is OPVAGLNCNHDLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O5SSi/c1-16(2,3)28(6,7)26-12-8-9-13-14(10-12)24-17(4,5)11-15(13)25-27(22,23)18(19,20)21/h8-11H,1-7H3.
What are the key properties of [7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate?
[7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylchromen-4-yl] trifluoromethanesulfonate has a molecular weight of 438.54 g/mol, XLogP of 5.45, 4 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-dimethylchromen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59442939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).