[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate

C14H22F3NO5SSi — CID 140824920

IUPAC[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate
SMILESCOc1cnc(CO[Si](C)(C)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO5SSi/c1-13(2,3)25(5,6)22-9-10-7-11(12(21-4)8-18-10)23-24(19,20)14(15,16)17/h7-8H,9H2,1-6H3
InChIKeyJPQRMBJMUMGPQO-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.84
Rot. Bonds6

About [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate

[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 140824920) has the molecular formula C14H22F3NO5SSi and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate
PubChem CID140824920
Molecular FormulaC14H22F3NO5SSi
Molecular Weight401.48 g/mol
Exact Mass401.09
IUPAC Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate
SMILESCOc1cnc(CO[Si](C)(C)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F3NO5SSi/c1-13(2,3)25(5,6)22-9-10-7-11(12(21-4)8-18-10)23-24(19,20)14(15,16)17/h7-8H,9H2,1-6H3
InChIKeyJPQRMBJMUMGPQO-UHFFFAOYSA-N
XLogP3.84
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.84
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 [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate (CID 140824920) is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate is COc1cnc(CO[Si](C)(C)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is JPQRMBJMUMGPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO5SSi/c1-13(2,3)25(5,6)22-9-10-7-11(12(21-4)8-18-10)23-24(19,20)14(15,16)17/h7-8H,9H2,1-6H3.
What are the key properties of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate?
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 401.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 140824920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).