ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate

C19H26O4S — CID 138971433

IUPACethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate
SMILESCCOC(=O)CCC1(/C=C/S(=O)(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C19H26O4S/c1-2-23-18(20)11-14-19(12-7-4-8-13-19)15-16-24(21,22)17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,2,4,7-8,11-14H2,1H3/b16-15+
InChIKeyGGWRDFOWLOGQJI-FOCLMDBBSA-N
MW350.48 g/mol
LogP4.27
Rot. Bonds7

About ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate

ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate (PubChem CID 138971433) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate
PubChem CID138971433
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Nameethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate
SMILESCCOC(=O)CCC1(/C=C/S(=O)(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C19H26O4S/c1-2-23-18(20)11-14-19(12-7-4-8-13-19)15-16-24(21,22)17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,2,4,7-8,11-14H2,1H3/b16-15+
InChIKeyGGWRDFOWLOGQJI-FOCLMDBBSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(3R,4S)-4-(4-Methanesulfonyl-phenyl)-3-phenyl-dihydro-furan-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate?
The IUPAC name of ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate (CID 138971433) is ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate is CCOC(=O)CCC1(/C=C/S(=O)(=O)c2ccccc2)CCCCC1.
What is the InChIKey of ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate?
The InChIKey is GGWRDFOWLOGQJI-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H26O4S/c1-2-23-18(20)11-14-19(12-7-4-8-13-19)15-16-24(21,22)17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,2,4,7-8,11-14H2,1H3/b16-15+.
What are the key properties of ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate?
ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate has a molecular weight of 350.48 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(E)-2-(benzenesulfonyl)ethenyl]cyclohexyl]propanoate is sourced from PubChem (CID 138971433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).