ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate

C20H13ClF4N2O6S — CID 16874274

IUPACethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF4N2O6S/c1-2-32-19(29)18-16(10-17(28)27(26-18)15-6-4-3-5-13(15)21)33-34(30,31)11-7-8-14(22)12(9-11)20(23,24)25/h3-10H,2H2,1H3
InChIKeyACJMBHKYKAPTKV-UHFFFAOYSA-N
MW520.84 g/mol
LogP3.99
Rot. Bonds6

About ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate

ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate (PubChem CID 16874274) has the molecular formula C20H13ClF4N2O6S and a molecular weight of 520.84 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
PubChem CID16874274
Molecular FormulaC20H13ClF4N2O6S
Molecular Weight520.84 g/mol
Exact Mass520.01
IUPAC Nameethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF4N2O6S/c1-2-32-19(29)18-16(10-17(28)27(26-18)15-6-4-3-5-13(15)21)33-34(30,31)11-7-8-14(22)12(9-11)20(23,24)25/h3-10H,2H2,1H3
InChIKeyACJMBHKYKAPTKV-UHFFFAOYSA-N
XLogP3.99
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16874275
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 16874282
ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 18579694
ethyl 1-(2-chlorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 18579720
ethyl 1-(2-chlorophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588622
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]pyridazine-3-carboxylate
CID 18579776
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579654
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 1-(2-chlorophenyl)-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579828

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate (CID 16874274) is ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
The InChIKey is ACJMBHKYKAPTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O6S/c1-2-32-19(29)18-16(10-17(28)27(26-18)15-6-4-3-5-13(15)21)33-34(30,31)11-7-8-14(22)12(9-11)20(23,24)25/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate has a molecular weight of 520.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16874274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).