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

C20H13F5N2O6S — CID 16874275

IUPACethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F5N2O6S/c1-2-32-19(29)18-16(10-17(28)27(26-18)12-5-3-11(21)4-6-12)33-34(30,31)13-7-8-15(22)14(9-13)20(23,24)25/h3-10H,2H2,1H3
InChIKeyVSVRSYRUKAQTLW-UHFFFAOYSA-N
MW504.39 g/mol
LogP3.47
Rot. Bonds6

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

ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate (PubChem CID 16874275) has the molecular formula C20H13F5N2O6S and a molecular weight of 504.39 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
PubChem CID16874275
Molecular FormulaC20H13F5N2O6S
Molecular Weight504.39 g/mol
Exact Mass504.04
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F5N2O6S/c1-2-32-19(29)18-16(10-17(28)27(26-18)12-5-3-11(21)4-6-12)33-34(30,31)13-7-8-15(22)14(9-13)20(23,24)25/h3-10H,2H2,1H3
InChIKeyVSVRSYRUKAQTLW-UHFFFAOYSA-N
XLogP3.47
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 53.47
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)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16874274
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
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 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate (CID 16874275) is ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
The InChIKey is VSVRSYRUKAQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O6S/c1-2-32-19(29)18-16(10-17(28)27(26-18)12-5-3-11(21)4-6-12)33-34(30,31)13-7-8-15(22)14(9-13)20(23,24)25/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate has a molecular weight of 504.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16874275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).