(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate

C15H16F3NO4S — CID 118655066

IUPAC(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
SMILESCCC(CC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C15H16F3NO4S/c1-3-11(4-2)22-12-7-5-6-10-8-9-13(19-14(10)12)23-24(20,21)15(16,17)18/h5-9,11H,3-4H2,1-2H3
InChIKeyQUUUSYSWNAVBGH-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.03
Rot. Bonds6

About (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate

(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 118655066) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
PubChem CID118655066
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate
SMILESCCC(CC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C15H16F3NO4S/c1-3-11(4-2)22-12-7-5-6-10-8-9-13(19-14(10)12)23-24(20,21)15(16,17)18/h5-9,11H,3-4H2,1-2H3
InChIKeyQUUUSYSWNAVBGH-UHFFFAOYSA-N
XLogP4.03
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.03
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 (8-pentan-3-yloxyquinolin-2-yl) 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 (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate (CID 118655066) is (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate is CCC(CC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is QUUUSYSWNAVBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-3-11(4-2)22-12-7-5-6-10-8-9-13(19-14(10)12)23-24(20,21)15(16,17)18/h5-9,11H,3-4H2,1-2H3.
What are the key properties of (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate?
(8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-pentan-3-yloxyquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118655066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).