ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid

C7H13ClO6S — CID 172837114

IUPACethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
SMILESCCOC(=O)CC(=O)CCl.CS(=O)(=O)O
InChIInChI=1S/C6H9ClO3.CH4O3S/c1-2-10-6(9)3-5(8)4-7;1-5(2,3)4/h2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyWHIAFUJKWPACNV-UHFFFAOYSA-N
MW260.69 g/mol
LogP0.25
Rot. Bonds4

About ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid

ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid (PubChem CID 172837114) has the molecular formula C7H13ClO6S and a molecular weight of 260.69 g/mol. Its IUPAC name is ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
PubChem CID172837114
Molecular FormulaC7H13ClO6S
Molecular Weight260.69 g/mol
Exact Mass260.01
IUPAC Nameethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
SMILESCCOC(=O)CC(=O)CCl.CS(=O)(=O)O
InChIInChI=1S/C6H9ClO3.CH4O3S/c1-2-10-6(9)3-5(8)4-7;1-5(2,3)4/h2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyWHIAFUJKWPACNV-UHFFFAOYSA-N
XLogP0.25
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate
CID 87378301
ethyl propanoate;methanesulfonic acid
CID 159764839
ethyl 4-chloro-3-hydroxybutanoate;ethyl 4-chloro-3-oxobutanoate;molecular hydrogen
CID 158831463
ethyl 2-chloroacetate
CID 7751
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate
CID 155388395
ethyl 3-(chloromethylsulfonylamino)propanoate
CID 63664767
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
silver ethyl 3-oxobutanoate
CID 158624543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid?
The IUPAC name of ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid (CID 172837114) is ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid.
What is the SMILES notation for ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid?
The canonical SMILES for ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid is CCOC(=O)CC(=O)CCl.CS(=O)(=O)O.
What is the InChIKey of ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid?
The InChIKey is WHIAFUJKWPACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3.CH4O3S/c1-2-10-6(9)3-5(8)4-7;1-5(2,3)4/h2-4H2,1H3;1H3,(H,2,3,4).
What are the key properties of ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid?
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid has a molecular weight of 260.69 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid is sourced from PubChem (CID 172837114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).