methyl 4-(4-ethylsulfonylphenyl)butanoate

C13H18O4S — CID 98033395

IUPACmethyl 4-(4-ethylsulfonylphenyl)butanoate
SMILESCCS(=O)(=O)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C13H18O4S/c1-3-18(15,16)12-9-7-11(8-10-12)5-4-6-13(14)17-2/h7-10H,3-6H2,1-2H3
InChIKeyHGDNDMGVGZVUNP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.98
Rot. Bonds6

About methyl 4-(4-ethylsulfonylphenyl)butanoate

methyl 4-(4-ethylsulfonylphenyl)butanoate (PubChem CID 98033395) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 4-(4-ethylsulfonylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylsulfonylphenyl)butanoate
PubChem CID98033395
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 4-(4-ethylsulfonylphenyl)butanoate
SMILESCCS(=O)(=O)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C13H18O4S/c1-3-18(15,16)12-9-7-11(8-10-12)5-4-6-13(14)17-2/h7-10H,3-6H2,1-2H3
InChIKeyHGDNDMGVGZVUNP-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

Analyze methyl 4-(4-ethylsulfonylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylsulfonylphenyl)butanoate?
The IUPAC name of methyl 4-(4-ethylsulfonylphenyl)butanoate (CID 98033395) is methyl 4-(4-ethylsulfonylphenyl)butanoate.
What is the SMILES notation for methyl 4-(4-ethylsulfonylphenyl)butanoate?
The canonical SMILES for methyl 4-(4-ethylsulfonylphenyl)butanoate is CCS(=O)(=O)c1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethylsulfonylphenyl)butanoate?
The InChIKey is HGDNDMGVGZVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-18(15,16)12-9-7-11(8-10-12)5-4-6-13(14)17-2/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 4-(4-ethylsulfonylphenyl)butanoate?
methyl 4-(4-ethylsulfonylphenyl)butanoate 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 methyl 4-(4-ethylsulfonylphenyl)butanoate is sourced from PubChem (CID 98033395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).