[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate

C17H11F4NO4S — CID 87610751

IUPAC[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1cccc2c(-c3cc(OS(=O)(=O)C(F)(F)F)ccc3F)ccnc12
InChIInChI=1S/C17H11F4NO4S/c1-25-15-4-2-3-12-11(7-8-22-16(12)15)13-9-10(5-6-14(13)18)26-27(23,24)17(19,20)21/h2-9H,1H3
InChIKeyIJBMYXWKMXIWJV-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.28
Rot. Bonds4

About [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate

[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 87610751) has the molecular formula C17H11F4NO4S and a molecular weight of 401.34 g/mol. Its IUPAC name is [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID87610751
Molecular FormulaC17H11F4NO4S
Molecular Weight401.34 g/mol
Exact Mass401.03
IUPAC Name[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1cccc2c(-c3cc(OS(=O)(=O)C(F)(F)F)ccc3F)ccnc12
InChIInChI=1S/C17H11F4NO4S/c1-25-15-4-2-3-12-11(7-8-22-16(12)15)13-9-10(5-6-14(13)18)26-27(23,24)17(19,20)21/h2-9H,1H3
InChIKeyIJBMYXWKMXIWJV-UHFFFAOYSA-N
XLogP4.28
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.28
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'}

Analyze [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate (CID 87610751) is [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate is COc1cccc2c(-c3cc(OS(=O)(=O)C(F)(F)F)ccc3F)ccnc12.
What is the InChIKey of [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is IJBMYXWKMXIWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO4S/c1-25-15-4-2-3-12-11(7-8-22-16(12)15)13-9-10(5-6-14(13)18)26-27(23,24)17(19,20)21/h2-9H,1H3.
What are the key properties of [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate?
[4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 401.34 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(8-methoxyquinolin-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87610751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).