methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate

C13H15ClO6S — CID 132531059

IUPACmethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)(OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H15ClO6S/c1-4-11(15)13(2,12(16)19-3)20-21(17,18)10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3
InChIKeyAHBKNMHEYTVVRS-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.96
Rot. Bonds6

About methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate

methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate (PubChem CID 132531059) has the molecular formula C13H15ClO6S and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
PubChem CID132531059
Molecular FormulaC13H15ClO6S
Molecular Weight334.78 g/mol
Exact Mass334.03
IUPAC Namemethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)(OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H15ClO6S/c1-4-11(15)13(2,12(16)19-3)20-21(17,18)10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3
InChIKeyAHBKNMHEYTVVRS-UHFFFAOYSA-N
XLogP1.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate (CID 132531059) is methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate is CCC(=O)C(C)(OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
The InChIKey is AHBKNMHEYTVVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO6S/c1-4-11(15)13(2,12(16)19-3)20-21(17,18)10-7-5-9(14)6-8-10/h5-8H,4H2,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate?
methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate has a molecular weight of 334.78 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 132531059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).