ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate

C19H15BrN2O6S — CID 18579674

IUPACethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O6S/c1-2-27-19(24)18-16(28-29(25,26)15-10-8-13(20)9-11-15)12-17(23)22(21-18)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyCHANJZBGBXSAPW-UHFFFAOYSA-N
MW479.31 g/mol
LogP2.94
Rot. Bonds6

About ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 18579674) has the molecular formula C19H15BrN2O6S and a molecular weight of 479.31 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID18579674
Molecular FormulaC19H15BrN2O6S
Molecular Weight479.31 g/mol
Exact Mass477.98
IUPAC Nameethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O6S/c1-2-27-19(24)18-16(28-29(25,26)15-10-8-13(20)9-11-15)12-17(23)22(21-18)14-6-4-3-5-7-14/h3-12H,2H2,1H3
InChIKeyCHANJZBGBXSAPW-UHFFFAOYSA-N
XLogP2.94
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 52.94
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-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (CID 18579674) is ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is CHANJZBGBXSAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6S/c1-2-27-19(24)18-16(28-29(25,26)15-10-8-13(20)9-11-15)12-17(23)22(21-18)14-6-4-3-5-7-14/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 479.31 g/mol, XLogP of 2.94, 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-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 18579674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).