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

C21H20N2O7S — CID 18579654

IUPACethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C21H20N2O7S/c1-3-28-16-10-12-17(13-11-16)31(26,27)30-18-14-19(24)23(15-8-6-5-7-9-15)22-20(18)21(25)29-4-2/h5-14H,3-4H2,1-2H3
InChIKeyKAVODOQVLFGATQ-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.58
Rot. Bonds8

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

ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 18579654) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID18579654
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Nameethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C21H20N2O7S/c1-3-28-16-10-12-17(13-11-16)31(26,27)30-18-14-19(24)23(15-8-6-5-7-9-15)22-20(18)21(25)29-4-2/h5-14H,3-4H2,1-2H3
InChIKeyKAVODOQVLFGATQ-UHFFFAOYSA-N
XLogP2.58
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (CID 18579654) is ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is KAVODOQVLFGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-3-28-16-10-12-17(13-11-16)31(26,27)30-18-14-19(24)23(15-8-6-5-7-9-15)22-20(18)21(25)29-4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 18579654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).