ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate

C21H24O4S — CID 162393414

IUPACethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate
SMILESCCOC(=O)c1ccc(C/C=C/CCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24O4S/c1-2-25-21(22)19-15-13-18(14-16-19)10-6-3-4-9-17-26(23,24)20-11-7-5-8-12-20/h3,5-8,11-16H,2,4,9-10,17H2,1H3/b6-3+
InChIKeyCDFSWZBEXUEKNQ-ZZXKWVIFSA-N
MW372.49 g/mol
LogP4.22
Rot. Bonds9

About ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate

ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate (PubChem CID 162393414) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate
PubChem CID162393414
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Nameethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate
SMILESCCOC(=O)c1ccc(C/C=C/CCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24O4S/c1-2-25-21(22)19-15-13-18(14-16-19)10-6-3-4-9-17-26(23,24)20-11-7-5-8-12-20/h3,5-8,11-16H,2,4,9-10,17H2,1H3/b6-3+
InChIKeyCDFSWZBEXUEKNQ-ZZXKWVIFSA-N
XLogP4.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate (CID 162393414) is ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate is CCOC(=O)c1ccc(C/C=C/CCCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate?
The InChIKey is CDFSWZBEXUEKNQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H24O4S/c1-2-25-21(22)19-15-13-18(14-16-19)10-6-3-4-9-17-26(23,24)20-11-7-5-8-12-20/h3,5-8,11-16H,2,4,9-10,17H2,1H3/b6-3+.
What are the key properties of ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate?
ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate has a molecular weight of 372.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-6-(benzenesulfonyl)hex-2-enyl]benzoate is sourced from PubChem (CID 162393414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).