(2-methoxyquinazolin-7-yl) trifluoromethanesulfonate

C10H7F3N2O4S — CID 22478244

IUPAC(2-methoxyquinazolin-7-yl) trifluoromethanesulfonate
SMILESCOc1ncc2ccc(OS(=O)(=O)C(F)(F)F)cc2n1
InChIInChI=1S/C10H7F3N2O4S/c1-18-9-14-5-6-2-3-7(4-8(6)15-9)19-20(16,17)10(11,12)13/h2-5H,1H3
InChIKeyXJAYBIUYHLHVMS-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.87
Rot. Bonds3

About (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate

(2-methoxyquinazolin-7-yl) trifluoromethanesulfonate (PubChem CID 22478244) has the molecular formula C10H7F3N2O4S and a molecular weight of 308.24 g/mol. Its IUPAC name is (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methoxyquinazolin-7-yl) trifluoromethanesulfonate
PubChem CID22478244
Molecular FormulaC10H7F3N2O4S
Molecular Weight308.24 g/mol
Exact Mass308.01
IUPAC Name(2-methoxyquinazolin-7-yl) trifluoromethanesulfonate
SMILESCOc1ncc2ccc(OS(=O)(=O)C(F)(F)F)cc2n1
InChIInChI=1S/C10H7F3N2O4S/c1-18-9-14-5-6-2-3-7(4-8(6)15-9)19-20(16,17)10(11,12)13/h2-5H,1H3
InChIKeyXJAYBIUYHLHVMS-UHFFFAOYSA-N
XLogP1.87
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate (CID 22478244) is (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate is COc1ncc2ccc(OS(=O)(=O)C(F)(F)F)cc2n1.
What is the InChIKey of (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate?
The InChIKey is XJAYBIUYHLHVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O4S/c1-18-9-14-5-6-2-3-7(4-8(6)15-9)19-20(16,17)10(11,12)13/h2-5H,1H3.
What are the key properties of (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate?
(2-methoxyquinazolin-7-yl) trifluoromethanesulfonate has a molecular weight of 308.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyquinazolin-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 22478244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).