methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate

C11H11ClO5S — CID 139190337

IUPACmethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO5S/c1-17-11(14)6-9(13)7-18(15,16)10-4-2-8(12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyDBMRCVOCYMMFFG-UHFFFAOYSA-N
MW290.72 g/mol
LogP1.25
Rot. Bonds5

About methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate

methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate (PubChem CID 139190337) has the molecular formula C11H11ClO5S and a molecular weight of 290.72 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
PubChem CID139190337
Molecular FormulaC11H11ClO5S
Molecular Weight290.72 g/mol
Exact Mass290.00
IUPAC Namemethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO5S/c1-17-11(14)6-9(13)7-18(15,16)10-4-2-8(12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyDBMRCVOCYMMFFG-UHFFFAOYSA-N
XLogP1.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorobenzenesulfonyl)acetic acid
CID 55680
Methyl 2-(4-chlorophenylthio)acetate
CID 246210
4-Chlorophenylsulfonylacetone
CID 521269
Methyl 3-[(3,4-dichlorophenyl)sulfonyl]propanoate
CID 547830
3-(4-Chlorobenzenesulfonyl)butyric acid
CID 2739087
Methyl 2-(4-chlorobenzenesulfonyl)acetate
CID 868600
3-[(4-Chlorophenyl)thio]pentane-2,4-dione
CID 722646
Methyl 3-(4-chlorophenylthio)propionate
CID 3627064
Methyl 3-[(4-chlorophenyl)sulfonyl]propanoate
CID 759358
3-[(4-Chlorophenyl)sulfonyl]propanoic acid
CID 573910
Ethyl 4-(4-chlorophenylthio)-3-oxobutanoate
CID 15050275
Methyl 3-(4-chlorophenyl)sulfinylpropanoate
CID 15177543

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate (CID 139190337) is methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate is COC(=O)CC(=O)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
The InChIKey is DBMRCVOCYMMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5S/c1-17-11(14)6-9(13)7-18(15,16)10-4-2-8(12)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate has a molecular weight of 290.72 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate is sourced from PubChem (CID 139190337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).