ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate

C21H30O5S — CID 10644349

IUPACethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
SMILESCCCCCCC(/C=C/S(=O)(=O)c1ccccc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C21H30O5S/c1-4-6-7-9-12-18(20(17(3)22)21(23)26-5-2)15-16-27(24,25)19-13-10-8-11-14-19/h8,10-11,13-16,18,20H,4-7,9,12H2,1-3H3/b16-15+
InChIKeyFTFYWQJFOYJSGB-FOCLMDBBSA-N
MW394.53 g/mol
LogP4.33
Rot. Bonds12

About ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate

ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate (PubChem CID 10644349) has the molecular formula C21H30O5S and a molecular weight of 394.53 g/mol. Its IUPAC name is ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
PubChem CID10644349
Molecular FormulaC21H30O5S
Molecular Weight394.53 g/mol
Exact Mass394.18
IUPAC Nameethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
SMILESCCCCCCC(/C=C/S(=O)(=O)c1ccccc1)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C21H30O5S/c1-4-6-7-9-12-18(20(17(3)22)21(23)26-5-2)15-16-27(24,25)19-13-10-8-11-14-19/h8,10-11,13-16,18,20H,4-7,9,12H2,1-3H3/b16-15+
InChIKeyFTFYWQJFOYJSGB-FOCLMDBBSA-N
XLogP4.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
CID 10400852
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
CID 157384687
CID 157384687
3-methylnonadecyl benzenesulfonate
CID 54191758
(Z)-1-(benzenesulfonyl)-2-phenylundec-1-en-3-ol
CID 135077156
2-decyloctadecyl benzenesulfonate
CID 174791490
ethyl 2-phenoxydecanoate
CID 101000092
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
CID 102324017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate?
The IUPAC name of ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate (CID 10644349) is ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate.
What is the SMILES notation for ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate?
The canonical SMILES for ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate is CCCCCCC(/C=C/S(=O)(=O)c1ccccc1)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate?
The InChIKey is FTFYWQJFOYJSGB-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H30O5S/c1-4-6-7-9-12-18(20(17(3)22)21(23)26-5-2)15-16-27(24,25)19-13-10-8-11-14-19/h8,10-11,13-16,18,20H,4-7,9,12H2,1-3H3/b16-15+.
What are the key properties of ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate?
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate has a molecular weight of 394.53 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate is sourced from PubChem (CID 10644349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).