ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C14H11ClF3NO6S — CID 22176275

IUPACethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2c(=O)n1C
InChIInChI=1S/C14H11ClF3NO6S/c1-3-24-13(21)10-11(25-26(22,23)14(16,17)18)8-5-4-7(15)6-9(8)12(20)19(10)2/h4-6H,3H2,1-2H3
InChIKeyTZEYDCJAJODEMY-UHFFFAOYSA-N
MW413.76 g/mol
LogP2.60
Rot. Bonds4

About ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 22176275) has the molecular formula C14H11ClF3NO6S and a molecular weight of 413.76 g/mol. Its IUPAC name is ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID22176275
Molecular FormulaC14H11ClF3NO6S
Molecular Weight413.76 g/mol
Exact Mass412.99
IUPAC Nameethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2c(=O)n1C
InChIInChI=1S/C14H11ClF3NO6S/c1-3-24-13(21)10-11(25-26(22,23)14(16,17)18)8-5-4-7(15)6-9(8)12(20)19(10)2/h4-6H,3H2,1-2H3
InChIKeyTZEYDCJAJODEMY-UHFFFAOYSA-N
XLogP2.60
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 52.60
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 ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 22176275) is ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2c(=O)n1C.
What is the InChIKey of ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is TZEYDCJAJODEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO6S/c1-3-24-13(21)10-11(25-26(22,23)14(16,17)18)8-5-4-7(15)6-9(8)12(20)19(10)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate has a molecular weight of 413.76 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 22176275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).