(1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate

C19H11F3N2O3S — CID 11153923

IUPAC(1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ncnc2ccccc12)C(F)(F)F
InChIInChI=1S/C19H11F3N2O3S/c20-19(21,22)28(25,26)27-16-10-9-12-5-1-2-6-13(12)17(16)18-14-7-3-4-8-15(14)23-11-24-18/h1-11H
InChIKeyVYWSKSZAUDRPMF-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.68
Rot. Bonds3

About (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate

(1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 11153923) has the molecular formula C19H11F3N2O3S and a molecular weight of 404.37 g/mol. Its IUPAC name is (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID11153923
Molecular FormulaC19H11F3N2O3S
Molecular Weight404.37 g/mol
Exact Mass404.04
IUPAC Name(1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ncnc2ccccc12)C(F)(F)F
InChIInChI=1S/C19H11F3N2O3S/c20-19(21,22)28(25,26)27-16-10-9-12-5-1-2-6-13(12)17(16)18-14-7-3-4-8-15(14)23-11-24-18/h1-11H
InChIKeyVYWSKSZAUDRPMF-UHFFFAOYSA-N
XLogP4.68
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.68
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 (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate (CID 11153923) is (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1ncnc2ccccc12)C(F)(F)F.
What is the InChIKey of (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is VYWSKSZAUDRPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O3S/c20-19(21,22)28(25,26)27-16-10-9-12-5-1-2-6-13(12)17(16)18-14-7-3-4-8-15(14)23-11-24-18/h1-11H.
What are the key properties of (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate?
(1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 404.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-quinazolin-4-ylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11153923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).