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

C19H13ClF2N2O6S — CID 18579694

IUPACethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13ClF2N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-8-7-11(21)9-13(16)22)10-17(25)24(23-18)14-6-4-3-5-12(14)20/h3-10H,2H2,1H3
InChIKeyYTDVBGOWRCHMCJ-UHFFFAOYSA-N
MW470.84 g/mol
LogP3.11
Rot. Bonds6

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

ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate (PubChem CID 18579694) has the molecular formula C19H13ClF2N2O6S and a molecular weight of 470.84 g/mol. Its IUPAC name is ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
PubChem CID18579694
Molecular FormulaC19H13ClF2N2O6S
Molecular Weight470.84 g/mol
Exact Mass470.02
IUPAC Nameethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13ClF2N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-8-7-11(21)9-13(16)22)10-17(25)24(23-18)14-6-4-3-5-12(14)20/h3-10H,2H2,1H3
InChIKeyYTDVBGOWRCHMCJ-UHFFFAOYSA-N
XLogP3.11
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate (CID 18579694) is ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The InChIKey is YTDVBGOWRCHMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-8-7-11(21)9-13(16)22)10-17(25)24(23-18)14-6-4-3-5-12(14)20/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate has a molecular weight of 470.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chlorophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).