2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid

C12H9BrN2O6S — CID 10715347

IUPAC2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(=O)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN2O6S/c13-8-1-3-9(4-2-8)22(19,20)15-11(16)6-5-10(14-15)21-7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyWYLLDBLLAZEZNF-UHFFFAOYSA-N
MW389.18 g/mol
LogP0.71
Rot. Bonds5

About 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid

2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid (PubChem CID 10715347) has the molecular formula C12H9BrN2O6S and a molecular weight of 389.18 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid
PubChem CID10715347
Molecular FormulaC12H9BrN2O6S
Molecular Weight389.18 g/mol
Exact Mass387.94
IUPAC Name2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid
SMILESO=C(O)COc1ccc(=O)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN2O6S/c13-8-1-3-9(4-2-8)22(19,20)15-11(16)6-5-10(14-15)21-7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKeyWYLLDBLLAZEZNF-UHFFFAOYSA-N
XLogP0.71
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid 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 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid (CID 10715347) is 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid is O=C(O)COc1ccc(=O)n(S(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid?
The InChIKey is WYLLDBLLAZEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O6S/c13-8-1-3-9(4-2-8)22(19,20)15-11(16)6-5-10(14-15)21-7-12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid?
2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid has a molecular weight of 389.18 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid is sourced from PubChem (CID 10715347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).