ethyl 3-(4-ethylsulfonylphenyl)propanoate

C13H18O4S — CID 71283935

IUPACethyl 3-(4-ethylsulfonylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H18O4S/c1-3-17-13(14)10-7-11-5-8-12(9-6-11)18(15,16)4-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyKDWALTNXSFQNPM-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.98
Rot. Bonds6

About ethyl 3-(4-ethylsulfonylphenyl)propanoate

ethyl 3-(4-ethylsulfonylphenyl)propanoate (PubChem CID 71283935) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 3-(4-ethylsulfonylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethylsulfonylphenyl)propanoate
PubChem CID71283935
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 3-(4-ethylsulfonylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H18O4S/c1-3-17-13(14)10-7-11-5-8-12(9-6-11)18(15,16)4-2/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyKDWALTNXSFQNPM-UHFFFAOYSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
CID 67296509
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethylsulfonylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-ethylsulfonylphenyl)propanoate (CID 71283935) is ethyl 3-(4-ethylsulfonylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-ethylsulfonylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-ethylsulfonylphenyl)propanoate is CCOC(=O)CCc1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of ethyl 3-(4-ethylsulfonylphenyl)propanoate?
The InChIKey is KDWALTNXSFQNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-17-13(14)10-7-11-5-8-12(9-6-11)18(15,16)4-2/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of ethyl 3-(4-ethylsulfonylphenyl)propanoate?
ethyl 3-(4-ethylsulfonylphenyl)propanoate has a molecular weight of 270.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethylsulfonylphenyl)propanoate is sourced from PubChem (CID 71283935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).