ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate

C13H15ClO5S — CID 94780639

IUPACethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C13H15ClO5S/c1-2-19-13(16)7-8-20(17,18)11-5-3-10(4-6-11)12(15)9-14/h3-6H,2,7-9H2,1H3
InChIKeyPARGFGUCLYXCEB-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.84
Rot. Bonds7

About ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate

ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate (PubChem CID 94780639) has the molecular formula C13H15ClO5S and a molecular weight of 318.78 g/mol. Its IUPAC name is ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
PubChem CID94780639
Molecular FormulaC13H15ClO5S
Molecular Weight318.78 g/mol
Exact Mass318.03
IUPAC Nameethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C13H15ClO5S/c1-2-19-13(16)7-8-20(17,18)11-5-3-10(4-6-11)12(15)9-14/h3-6H,2,7-9H2,1H3
InChIKeyPARGFGUCLYXCEB-UHFFFAOYSA-N
XLogP1.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(2-methylpropanoyl)phenyl]sulfonylpropanoate
CID 94779855
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)sulfonylpropanoate
CID 19646576
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
CID 60661355
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate (CID 94780639) is ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(C(=O)CCl)cc1.
What is the InChIKey of ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate?
The InChIKey is PARGFGUCLYXCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5S/c1-2-19-13(16)7-8-20(17,18)11-5-3-10(4-6-11)12(15)9-14/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate?
ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate has a molecular weight of 318.78 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate is sourced from PubChem (CID 94780639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).