ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C20H16ClFN2O7S — CID 18579711

IUPACethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H16ClFN2O7S/c1-3-30-20(26)19-16(11-18(25)24(23-19)14-7-5-13(22)6-8-14)31-32(27,28)17-10-12(21)4-9-15(17)29-2/h4-11H,3H2,1-2H3
InChIKeyZKHRKBOYFZSZNV-UHFFFAOYSA-N
MW482.87 g/mol
LogP2.98
Rot. Bonds7

About ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579711) has the molecular formula C20H16ClFN2O7S and a molecular weight of 482.87 g/mol. Its IUPAC name is ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579711
Molecular FormulaC20H16ClFN2O7S
Molecular Weight482.87 g/mol
Exact Mass482.04
IUPAC Nameethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H16ClFN2O7S/c1-3-30-20(26)19-16(11-18(25)24(23-19)14-7-5-13(22)6-8-14)31-32(27,28)17-10-12(21)4-9-15(17)29-2/h4-11H,3H2,1-2H3
InChIKeyZKHRKBOYFZSZNV-UHFFFAOYSA-N
XLogP2.98
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.87
LogP ≤ 52.98
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-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18579711) is ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is ZKHRKBOYFZSZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O7S/c1-3-30-20(26)19-16(11-18(25)24(23-19)14-7-5-13(22)6-8-14)31-32(27,28)17-10-12(21)4-9-15(17)29-2/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 482.87 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).