3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one

C12H9ClN2O4S — CID 22506968

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one
SMILESO=C(CS(=O)(=O)c1ccc(=O)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O4S/c13-9-3-1-8(2-4-9)10(16)7-20(18,19)12-6-5-11(17)14-15-12/h1-6H,7H2,(H,14,17)
InChIKeySBCIHAUEZVEELF-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.08
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one (PubChem CID 22506968) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one
PubChem CID22506968
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one
SMILESO=C(CS(=O)(=O)c1ccc(=O)[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O4S/c13-9-3-1-8(2-4-9)10(16)7-20(18,19)12-6-5-11(17)14-15-12/h1-6H,7H2,(H,14,17)
InChIKeySBCIHAUEZVEELF-UHFFFAOYSA-N
XLogP1.08
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one (CID 22506968) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one is O=C(CS(=O)(=O)c1ccc(=O)[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one?
The InChIKey is SBCIHAUEZVEELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-9-3-1-8(2-4-9)10(16)7-20(18,19)12-6-5-11(17)14-15-12/h1-6H,7H2,(H,14,17).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one has a molecular weight of 312.73 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfonyl-1H-pyridazin-6-one is sourced from PubChem (CID 22506968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).