ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate

C20H30O4S — CID 138971431

IUPACethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate
SMILESCCCCCCC(/C=C/S(=O)(=O)c1ccccc1)CCC(=O)OCC
InChIInChI=1S/C20H30O4S/c1-3-5-6-8-11-18(14-15-20(21)24-4-2)16-17-25(22,23)19-12-9-7-10-13-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3/b17-16+
InChIKeyXYSQUYKDCJRCPD-WUKNDPDISA-N
MW366.52 g/mol
LogP4.90
Rot. Bonds12

About ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate

ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate (PubChem CID 138971431) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate
PubChem CID138971431
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Nameethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate
SMILESCCCCCCC(/C=C/S(=O)(=O)c1ccccc1)CCC(=O)OCC
InChIInChI=1S/C20H30O4S/c1-3-5-6-8-11-18(14-15-20(21)24-4-2)16-17-25(22,23)19-12-9-7-10-13-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3/b17-16+
InChIKeyXYSQUYKDCJRCPD-WUKNDPDISA-N
XLogP4.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate 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 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
trans-Dihydrorofecoxib
CID 44323766
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
CID 44323830
Methyl 2-(4-(methylsulfonyl)phenyl)cyclopent-1-enecarboxylate
CID 44429196
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate?
The IUPAC name of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate (CID 138971431) is ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate.
What is the SMILES notation for ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate?
The canonical SMILES for ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate is CCCCCCC(/C=C/S(=O)(=O)c1ccccc1)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate?
The InChIKey is XYSQUYKDCJRCPD-WUKNDPDISA-N. The full InChI is InChI=1S/C20H30O4S/c1-3-5-6-8-11-18(14-15-20(21)24-4-2)16-17-25(22,23)19-12-9-7-10-13-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3/b17-16+.
What are the key properties of ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate?
ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate has a molecular weight of 366.52 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate is sourced from PubChem (CID 138971431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).