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

C19H13F3N2O6S — CID 18579695

IUPACethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13F3N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-8-5-12(21)9-14(16)22)10-17(25)24(23-18)13-6-3-11(20)4-7-13/h3-10H,2H2,1H3
InChIKeyUFVCLIKGBVDMOE-UHFFFAOYSA-N
MW454.38 g/mol
LogP2.59
Rot. Bonds6

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

ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18579695) has the molecular formula C19H13F3N2O6S and a molecular weight of 454.38 g/mol. Its IUPAC name is ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18579695
Molecular FormulaC19H13F3N2O6S
Molecular Weight454.38 g/mol
Exact Mass454.04
IUPAC Nameethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13F3N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-8-5-12(21)9-14(16)22)10-17(25)24(23-18)13-6-3-11(20)4-7-13/h3-10H,2H2,1H3
InChIKeyUFVCLIKGBVDMOE-UHFFFAOYSA-N
XLogP2.59
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 52.59
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-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18579695) is ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is UFVCLIKGBVDMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-8-5-12(21)9-14(16)22)10-17(25)24(23-18)13-6-3-11(20)4-7-13/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluorophenyl)sulfonyloxy-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).