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

C20H18N2O6S — CID 7386777

IUPACethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C20H18N2O6S/c1-3-27-20(24)19-17(28-29(25,26)16-11-7-8-14(2)12-16)13-18(23)22(21-19)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
InChIKeyKSCKWOFEXXHSPE-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.49
Rot. Bonds6

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

ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 7386777) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID7386777
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Nameethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C20H18N2O6S/c1-3-27-20(24)19-17(28-29(25,26)16-11-7-8-14(2)12-16)13-18(23)22(21-19)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3
InChIKeyKSCKWOFEXXHSPE-UHFFFAOYSA-N
XLogP2.49
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.49
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 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
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 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 4-(5-chlorothiophen-2-yl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579731
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 4-(2-ethoxy-5-propan-2-ylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579724
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16874275
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 16874282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate (CID 7386777) is ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is KSCKWOFEXXHSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-27-20(24)19-17(28-29(25,26)16-11-7-8-14(2)12-16)13-18(23)22(21-19)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 7386777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).