[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate

C18H14F3NO6S — CID 142798954

IUPAC[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-n2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3c2=O)cc1OC
InChIInChI=1S/C18H14F3NO6S/c1-26-13-7-6-12(10-15(13)27-2)22-9-8-11-4-3-5-14(16(11)17(22)23)28-29(24,25)18(19,20)21/h3-10H,1-2H3
InChIKeyJCMOSSNKHPBTIX-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.24
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate

[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate (PubChem CID 142798954) has the molecular formula C18H14F3NO6S and a molecular weight of 429.37 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate
PubChem CID142798954
Molecular FormulaC18H14F3NO6S
Molecular Weight429.37 g/mol
Exact Mass429.05
IUPAC Name[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-n2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3c2=O)cc1OC
InChIInChI=1S/C18H14F3NO6S/c1-26-13-7-6-12(10-15(13)27-2)22-9-8-11-4-3-5-14(16(11)17(22)23)28-29(24,25)18(19,20)21/h3-10H,1-2H3
InChIKeyJCMOSSNKHPBTIX-UHFFFAOYSA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-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 [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate (CID 142798954) is [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate is COc1ccc(-n2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3c2=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is JCMOSSNKHPBTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO6S/c1-26-13-7-6-12(10-15(13)27-2)22-9-8-11-4-3-5-14(16(11)17(22)23)28-29(24,25)18(19,20)21/h3-10H,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate?
[2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 429.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1-oxoisoquinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142798954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).