methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C13H10F3NO6S — CID 86700721

IUPACmethyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2ccccc2c(=O)n1C
InChIInChI=1S/C13H10F3NO6S/c1-17-9(12(19)22-2)10(23-24(20,21)13(14,15)16)7-5-3-4-6-8(7)11(17)18/h3-6H,1-2H3
InChIKeyHTILQFURILXTHA-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.55
Rot. Bonds3

About methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 86700721) has the molecular formula C13H10F3NO6S and a molecular weight of 365.29 g/mol. Its IUPAC name is methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID86700721
Molecular FormulaC13H10F3NO6S
Molecular Weight365.29 g/mol
Exact Mass365.02
IUPAC Namemethyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2ccccc2c(=O)n1C
InChIInChI=1S/C13H10F3NO6S/c1-17-9(12(19)22-2)10(23-24(20,21)13(14,15)16)7-5-3-4-6-8(7)11(17)18/h3-6H,1-2H3
InChIKeyHTILQFURILXTHA-UHFFFAOYSA-N
XLogP1.55
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.55
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 86700721) is methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2ccccc2c(=O)n1C.
What is the InChIKey of methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is HTILQFURILXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO6S/c1-17-9(12(19)22-2)10(23-24(20,21)13(14,15)16)7-5-3-4-6-8(7)11(17)18/h3-6H,1-2H3.
What are the key properties of methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate has a molecular weight of 365.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 86700721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).