[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate

C10H7F3N2O5S — CID 164938404

IUPAC[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCOc1ccnc(OS(=O)(=O)C(F)(F)F)c1-c1ccno1
InChIInChI=1S/C10H7F3N2O5S/c1-18-6-2-4-14-9(8(6)7-3-5-15-19-7)20-21(16,17)10(11,12)13/h2-5H,1H3
InChIKeySJHVVLPAOFESEP-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.97
Rot. Bonds4

About [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate

[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 164938404) has the molecular formula C10H7F3N2O5S and a molecular weight of 324.24 g/mol. Its IUPAC name is [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID164938404
Molecular FormulaC10H7F3N2O5S
Molecular Weight324.24 g/mol
Exact Mass324.00
IUPAC Name[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCOc1ccnc(OS(=O)(=O)C(F)(F)F)c1-c1ccno1
InChIInChI=1S/C10H7F3N2O5S/c1-18-6-2-4-14-9(8(6)7-3-5-15-19-7)20-21(16,17)10(11,12)13/h2-5H,1H3
InChIKeySJHVVLPAOFESEP-UHFFFAOYSA-N
XLogP1.97
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate (CID 164938404) is [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate is COc1ccnc(OS(=O)(=O)C(F)(F)F)c1-c1ccno1.
What is the InChIKey of [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is SJHVVLPAOFESEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O5S/c1-18-6-2-4-14-9(8(6)7-3-5-15-19-7)20-21(16,17)10(11,12)13/h2-5H,1H3.
What are the key properties of [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate?
[4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 324.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(1,2-oxazol-5-yl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 164938404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).