ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate

C20H14BrF3N2O6S — CID 16874317

IUPACethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14BrF3N2O6S/c1-2-31-19(28)18-16(11-17(27)26(25-18)14-7-4-6-13(21)10-14)32-33(29,30)15-8-3-5-12(9-15)20(22,23)24/h3-11H,2H2,1H3
InChIKeyBTNSYKSAASGLIS-UHFFFAOYSA-N
MW547.31 g/mol
LogP3.96
Rot. Bonds6

About ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate

ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate (PubChem CID 16874317) has the molecular formula C20H14BrF3N2O6S and a molecular weight of 547.31 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
PubChem CID16874317
Molecular FormulaC20H14BrF3N2O6S
Molecular Weight547.31 g/mol
Exact Mass545.97
IUPAC Nameethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14BrF3N2O6S/c1-2-31-19(28)18-16(11-17(27)26(25-18)14-7-4-6-13(21)10-14)32-33(29,30)15-8-3-5-12(9-15)20(22,23)24/h3-11H,2H2,1H3
InChIKeyBTNSYKSAASGLIS-UHFFFAOYSA-N
XLogP3.96
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.31
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate (CID 16874317) is ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate?
The InChIKey is BTNSYKSAASGLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O6S/c1-2-31-19(28)18-16(11-17(27)26(25-18)14-7-4-6-13(21)10-14)32-33(29,30)15-8-3-5-12(9-15)20(22,23)24/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate has a molecular weight of 547.31 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-6-oxo-4-[3-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate is sourced from PubChem (CID 16874317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).