methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate

C11H13ClO4S2 — CID 2819355

IUPACmethyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate
SMILESCOC(=O)CSCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S2/c1-16-11(13)8-17-6-7-18(14,15)10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3
InChIKeyJXAXXGUQPCZDFW-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate

methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate (PubChem CID 2819355) has the molecular formula C11H13ClO4S2 and a molecular weight of 308.81 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate
PubChem CID2819355
Molecular FormulaC11H13ClO4S2
Molecular Weight308.81 g/mol
Exact Mass307.99
IUPAC Namemethyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate
SMILESCOC(=O)CSCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S2/c1-16-11(13)8-17-6-7-18(14,15)10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3
InChIKeyJXAXXGUQPCZDFW-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate (CID 2819355) is methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate is COC(=O)CSCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate?
The InChIKey is JXAXXGUQPCZDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S2/c1-16-11(13)8-17-6-7-18(14,15)10-4-2-9(12)3-5-10/h2-5H,6-8H2,1H3.
What are the key properties of methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate?
methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate has a molecular weight of 308.81 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetate is sourced from PubChem (CID 2819355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).