(4-phenylquinazolin-6-yl) trifluoromethanesulfonate

C15H9F3N2O3S — CID 90153247

IUPAC(4-phenylquinazolin-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncnc(-c3ccccc3)c2c1)C(F)(F)F
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)24(21,22)23-11-6-7-13-12(8-11)14(20-9-19-13)10-4-2-1-3-5-10/h1-9H
InChIKeyKXYNDURKUMNQMM-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.53
Rot. Bonds3

About (4-phenylquinazolin-6-yl) trifluoromethanesulfonate

(4-phenylquinazolin-6-yl) trifluoromethanesulfonate (PubChem CID 90153247) has the molecular formula C15H9F3N2O3S and a molecular weight of 354.31 g/mol. Its IUPAC name is (4-phenylquinazolin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-phenylquinazolin-6-yl) trifluoromethanesulfonate
PubChem CID90153247
Molecular FormulaC15H9F3N2O3S
Molecular Weight354.31 g/mol
Exact Mass354.03
IUPAC Name(4-phenylquinazolin-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncnc(-c3ccccc3)c2c1)C(F)(F)F
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)24(21,22)23-11-6-7-13-12(8-11)14(20-9-19-13)10-4-2-1-3-5-10/h1-9H
InChIKeyKXYNDURKUMNQMM-UHFFFAOYSA-N
XLogP3.53
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylquinazolin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (4-phenylquinazolin-6-yl) trifluoromethanesulfonate (CID 90153247) is (4-phenylquinazolin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-phenylquinazolin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-phenylquinazolin-6-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ncnc(-c3ccccc3)c2c1)C(F)(F)F.
What is the InChIKey of (4-phenylquinazolin-6-yl) trifluoromethanesulfonate?
The InChIKey is KXYNDURKUMNQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3S/c16-15(17,18)24(21,22)23-11-6-7-13-12(8-11)14(20-9-19-13)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (4-phenylquinazolin-6-yl) trifluoromethanesulfonate?
(4-phenylquinazolin-6-yl) trifluoromethanesulfonate has a molecular weight of 354.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylquinazolin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90153247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).