[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate

C19H16F3NO4S — CID 86594619

IUPAC[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate
SMILESCc1ccc(Cn2c(OS(=O)(=O)C(F)(F)F)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C19H16F3NO4S/c1-12-7-8-15(13(2)9-12)11-23-17(27-28(25,26)19(20,21)22)10-14-5-3-4-6-16(14)18(23)24/h3-10H,11H2,1-2H3
InChIKeyHOYITAGSFOOISU-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.90
Rot. Bonds4

About [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate

[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate (PubChem CID 86594619) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate
PubChem CID86594619
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate
SMILESCc1ccc(Cn2c(OS(=O)(=O)C(F)(F)F)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C19H16F3NO4S/c1-12-7-8-15(13(2)9-12)11-23-17(27-28(25,26)19(20,21)22)10-14-5-3-4-6-16(14)18(23)24/h3-10H,11H2,1-2H3
InChIKeyHOYITAGSFOOISU-UHFFFAOYSA-N
XLogP3.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.90
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 [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate (CID 86594619) is [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate is Cc1ccc(Cn2c(OS(=O)(=O)C(F)(F)F)cc3ccccc3c2=O)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate?
The InChIKey is HOYITAGSFOOISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-12-7-8-15(13(2)9-12)11-23-17(27-28(25,26)19(20,21)22)10-14-5-3-4-6-16(14)18(23)24/h3-10H,11H2,1-2H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate?
[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate has a molecular weight of 411.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86594619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).