[7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate

C19H27F3O5SSi — CID 59443047

IUPAC[7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)cc2c1C(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O2
InChIInChI=1S/C19H27F3O5SSi/c1-12-9-13(27-29(7,8)17(2,3)4)10-14-16(12)15(11-18(5,6)25-14)26-28(23,24)19(20,21)22/h9-11H,1-8H3
InChIKeyIBFUNLGFYBGRGD-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.76
Rot. Bonds4

About [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate

[7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate (PubChem CID 59443047) has the molecular formula C19H27F3O5SSi and a molecular weight of 452.57 g/mol. Its IUPAC name is [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate
PubChem CID59443047
Molecular FormulaC19H27F3O5SSi
Molecular Weight452.57 g/mol
Exact Mass452.13
IUPAC Name[7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate
SMILESCc1cc(O[Si](C)(C)C(C)(C)C)cc2c1C(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O2
InChIInChI=1S/C19H27F3O5SSi/c1-12-9-13(27-29(7,8)17(2,3)4)10-14-16(12)15(11-18(5,6)25-14)26-28(23,24)19(20,21)22/h9-11H,1-8H3
InChIKeyIBFUNLGFYBGRGD-UHFFFAOYSA-N
XLogP5.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.76
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-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate (CID 59443047) is [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate is Cc1cc(O[Si](C)(C)C(C)(C)C)cc2c1C(OS(=O)(=O)C(F)(F)F)=CC(C)(C)O2.
What is the InChIKey of [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate?
The InChIKey is IBFUNLGFYBGRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O5SSi/c1-12-9-13(27-29(7,8)17(2,3)4)10-14-16(12)15(11-18(5,6)25-14)26-28(23,24)19(20,21)22/h9-11H,1-8H3.
What are the key properties of [7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate?
[7-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate has a molecular weight of 452.57 g/mol, XLogP of 5.76, 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-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59443047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).