ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate

C13H16O4S — CID 102519295

IUPACethyl 3-(4-methylphenyl)sulfonylbut-3-enoate
SMILESC=C(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-4-17-13(14)9-11(3)18(15,16)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyYGVAMCGBSDJGJU-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate

ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate (PubChem CID 102519295) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonylbut-3-enoate
PubChem CID102519295
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 3-(4-methylphenyl)sulfonylbut-3-enoate
SMILESC=C(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4S/c1-4-17-13(14)9-11(3)18(15,16)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyYGVAMCGBSDJGJU-UHFFFAOYSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate 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

(4-Tolylsulphonyl)acetic acid
CID 77538
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
Ethyl 2-phenylmethanesulfonylacetate
CID 13896876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate (CID 102519295) is ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate is C=C(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate?
The InChIKey is YGVAMCGBSDJGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-17-13(14)9-11(3)18(15,16)12-7-5-10(2)6-8-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate?
ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate has a molecular weight of 268.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonylbut-3-enoate is sourced from PubChem (CID 102519295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).