cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate

C20H25ClO6S — CID 20710276

IUPACcyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate
SMILESC=Cc1ccc(S(=O)(=O)OCC(C)(C(C)=O)C(=O)OC2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H25ClO6S/c1-4-15-10-11-18(17(21)12-15)28(24,25)26-13-20(3,14(2)22)19(23)27-16-8-6-5-7-9-16/h4,10-12,16H,1,5-9,13H2,2-3H3
InChIKeyKDNQFRYCJOYAJW-UHFFFAOYSA-N
MW428.93 g/mol
LogP4.16
Rot. Bonds8

About cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate

cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate (PubChem CID 20710276) has the molecular formula C20H25ClO6S and a molecular weight of 428.93 g/mol. Its IUPAC name is cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namecyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate
PubChem CID20710276
Molecular FormulaC20H25ClO6S
Molecular Weight428.93 g/mol
Exact Mass428.11
IUPAC Namecyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate
SMILESC=Cc1ccc(S(=O)(=O)OCC(C)(C(C)=O)C(=O)OC2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H25ClO6S/c1-4-15-10-11-18(17(21)12-15)28(24,25)26-13-20(3,14(2)22)19(23)27-16-8-6-5-7-9-16/h4,10-12,16H,1,5-9,13H2,2-3H3
InChIKeyKDNQFRYCJOYAJW-UHFFFAOYSA-N
XLogP4.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 54.16
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 cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate?
The IUPAC name of cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate (CID 20710276) is cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate is C=Cc1ccc(S(=O)(=O)OCC(C)(C(C)=O)C(=O)OC2CCCCC2)c(Cl)c1.
What is the InChIKey of cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate?
The InChIKey is KDNQFRYCJOYAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO6S/c1-4-15-10-11-18(17(21)12-15)28(24,25)26-13-20(3,14(2)22)19(23)27-16-8-6-5-7-9-16/h4,10-12,16H,1,5-9,13H2,2-3H3.
What are the key properties of cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate?
cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate has a molecular weight of 428.93 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2-chloro-4-ethenylphenyl)sulfonyloxymethyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 20710276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).