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

C19H13BrF2N2O6S — CID 16874314

IUPACethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13BrF2N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-7-6-12(21)9-14(16)22)10-17(25)24(23-18)13-5-3-4-11(20)8-13/h3-10H,2H2,1H3
InChIKeyRZZCMROVVZRMBA-UHFFFAOYSA-N
MW515.29 g/mol
LogP3.22
Rot. Bonds6

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

ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate (PubChem CID 16874314) has the molecular formula C19H13BrF2N2O6S and a molecular weight of 515.29 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
PubChem CID16874314
Molecular FormulaC19H13BrF2N2O6S
Molecular Weight515.29 g/mol
Exact Mass513.96
IUPAC Nameethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H13BrF2N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-7-6-12(21)9-14(16)22)10-17(25)24(23-18)13-5-3-4-11(20)8-13/h3-10H,2H2,1H3
InChIKeyRZZCMROVVZRMBA-UHFFFAOYSA-N
XLogP3.22
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.29
LogP ≤ 53.22
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 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate (CID 16874314) is ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
The InChIKey is RZZCMROVVZRMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF2N2O6S/c1-2-29-19(26)18-15(30-31(27,28)16-7-6-12(21)9-14(16)22)10-17(25)24(23-18)13-5-3-4-11(20)8-13/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate has a molecular weight of 515.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-(2,4-difluorophenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16874314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).