[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate

C16H25F3O6SSi — CID 20634997

IUPAC[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H25F3O6SSi/c1-15(2,3)27(6,7)24-10-12-13(22-4)8-11(9-14(12)23-5)25-26(20,21)16(17,18)19/h8-9H,10H2,1-7H3
InChIKeyCJLSKXZPMQXULP-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.45
Rot. Bonds7

About [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate

[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 20634997) has the molecular formula C16H25F3O6SSi and a molecular weight of 430.52 g/mol. Its IUPAC name is [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID20634997
Molecular FormulaC16H25F3O6SSi
Molecular Weight430.52 g/mol
Exact Mass430.11
IUPAC Name[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H25F3O6SSi/c1-15(2,3)27(6,7)24-10-12-13(22-4)8-11(9-14(12)23-5)25-26(20,21)16(17,18)19/h8-9H,10H2,1-7H3
InChIKeyCJLSKXZPMQXULP-UHFFFAOYSA-N
XLogP4.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate (CID 20634997) is [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is CJLSKXZPMQXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O6SSi/c1-15(2,3)27(6,7)24-10-12-13(22-4)8-11(9-14(12)23-5)25-26(20,21)16(17,18)19/h8-9H,10H2,1-7H3.
What are the key properties of [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 430.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 20634997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).