ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate

C19H14BrClN2O6S — CID 16874282

IUPACethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrClN2O6S/c1-2-28-19(25)18-16(29-30(26,27)13-9-7-12(20)8-10-13)11-17(24)23(22-18)15-6-4-3-5-14(15)21/h3-11H,2H2,1H3
InChIKeyCMSATEHELQTMNP-UHFFFAOYSA-N
MW513.75 g/mol
LogP3.59
Rot. Bonds6

About ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16874282) has the molecular formula C19H14BrClN2O6S and a molecular weight of 513.75 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16874282
Molecular FormulaC19H14BrClN2O6S
Molecular Weight513.75 g/mol
Exact Mass511.94
IUPAC Nameethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H14BrClN2O6S/c1-2-28-19(25)18-16(29-30(26,27)13-9-7-12(20)8-10-13)11-17(24)23(22-18)15-6-4-3-5-14(15)21/h3-11H,2H2,1H3
InChIKeyCMSATEHELQTMNP-UHFFFAOYSA-N
XLogP3.59
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 53.59
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 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate (CID 16874282) is ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is CMSATEHELQTMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O6S/c1-2-28-19(25)18-16(29-30(26,27)13-9-7-12(20)8-10-13)11-17(24)23(22-18)15-6-4-3-5-14(15)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 513.75 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16874282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).