2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate

C13H14ClNO5S — CID 11659974

IUPAC2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate
SMILESCC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C13H14ClNO5S/c1-8(16)13(9(2)17)20-10(3)15-21(18,19)12-6-4-11(14)5-7-12/h4-7,13H,1-3H3/b15-10+
InChIKeyVYNQQUXFLDARET-XNTDXEJSSA-N
MW331.78 g/mol
LogP2.01
Rot. Bonds5

About 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate

2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate (PubChem CID 11659974) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate.

Molecular Properties

Compound Name2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate
PubChem CID11659974
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate
SMILESCC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C13H14ClNO5S/c1-8(16)13(9(2)17)20-10(3)15-21(18,19)12-6-4-11(14)5-7-12/h4-7,13H,1-3H3/b15-10+
InChIKeyVYNQQUXFLDARET-XNTDXEJSSA-N
XLogP2.01
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate?
The IUPAC name of 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate (CID 11659974) is 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate.
What is the SMILES notation for 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate?
The canonical SMILES for 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate is CC(=O)C(O/C(C)=N/S(=O)(=O)c1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate?
The InChIKey is VYNQQUXFLDARET-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-8(16)13(9(2)17)20-10(3)15-21(18,19)12-6-4-11(14)5-7-12/h4-7,13H,1-3H3/b15-10+.
What are the key properties of 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate?
2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate has a molecular weight of 331.78 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxopentan-3-yl (1E)-N-(4-chlorophenyl)sulfonylethanimidate is sourced from PubChem (CID 11659974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).