ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

C14H11ClF3NO6S — CID 22175806

IUPACethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C14H11ClF3NO6S/c1-3-24-13(21)10-11(25-26(22,23)14(16,17)18)9-6-7(15)4-5-8(9)12(20)19(10)2/h4-6H,3H2,1-2H3
InChIKeyQFECXBKHIMTNIV-UHFFFAOYSA-N
MW413.76 g/mol
LogP2.60
Rot. Bonds4

About ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate

ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (PubChem CID 22175806) has the molecular formula C14H11ClF3NO6S and a molecular weight of 413.76 g/mol. Its IUPAC name is ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
PubChem CID22175806
Molecular FormulaC14H11ClF3NO6S
Molecular Weight413.76 g/mol
Exact Mass412.99
IUPAC Nameethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C14H11ClF3NO6S/c1-3-24-13(21)10-11(25-26(22,23)14(16,17)18)9-6-7(15)4-5-8(9)12(20)19(10)2/h4-6H,3H2,1-2H3
InChIKeyQFECXBKHIMTNIV-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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Related Compounds

Ethyl 6,7-dichloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 22175493
Ethyl 7-chloro-2-methyl-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydro-3-isoquinolinecarboxylate
CID 22176275
tert-Butyl 6,7-dichloro-2-neopentyl-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydro-3-isoquinolinecarboxylate
CID 23102887
6,7-Dichloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 60205922
2-Benzyl-6-chloro-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599557
6-Chloro-2-(4-methoxycarbonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599562
6-Chloro-2-(4-methanesulfonylbenzyl)-1-oxo-4-trifluoromethanesulfonyloxy-1,2-dihydroisoquinoline-3-carboxylic acid methyl ester
CID 86599564
Methyl 2-methyl-1-oxo-4-{[(trifluoromethyl)sulfonyl]oxy}-1,2-dihydro-3-isoquinolinecarboxylate
CID 86700721
6,7-Dichloro-2-(2,2-dimethylpropyl)-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 87857803
6-Chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 140127883
7-Chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid
CID 141056476
2-methylpropyl 1-oxo-4-(trifluoromethylsulfonyloxy)-2H-isoquinoline-3-carboxylate
CID 154008814

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate (CID 22175806) is ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2cc(Cl)ccc2c(=O)n1C.
What is the InChIKey of ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
The InChIKey is QFECXBKHIMTNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NO6S/c1-3-24-13(21)10-11(25-26(22,23)14(16,17)18)9-6-7(15)4-5-8(9)12(20)19(10)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate?
ethyl 6-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 6-chloro-2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 22175806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).