ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate

C29H30O6S — CID 163359663

IUPACethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate
SMILESCCOC(=O)c1ccc(CCC(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30O6S/c1-2-34-28(30)25-19-16-23(17-20-25)18-21-26(35-29(31)24-11-5-3-6-12-24)13-9-10-22-36(32,33)27-14-7-4-8-15-27/h3-12,14-17,19-20,26H,2,13,18,21-22H2,1H3/b10-9+
InChIKeyWJURJLYZBWKCRF-MDZDMXLPSA-N
MW506.62 g/mol
LogP5.44
Rot. Bonds12

About ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate

ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate (PubChem CID 163359663) has the molecular formula C29H30O6S and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate
PubChem CID163359663
Molecular FormulaC29H30O6S
Molecular Weight506.62 g/mol
Exact Mass506.18
IUPAC Nameethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate
SMILESCCOC(=O)c1ccc(CCC(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30O6S/c1-2-34-28(30)25-19-16-23(17-20-25)18-21-26(35-29(31)24-11-5-3-6-12-24)13-9-10-22-36(32,33)27-14-7-4-8-15-27/h3-12,14-17,19-20,26H,2,13,18,21-22H2,1H3/b10-9+
InChIKeyWJURJLYZBWKCRF-MDZDMXLPSA-N
XLogP5.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate (CID 163359663) is ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate is CCOC(=O)c1ccc(CCC(C/C=C/CS(=O)(=O)c2ccccc2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
The InChIKey is WJURJLYZBWKCRF-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H30O6S/c1-2-34-28(30)25-19-16-23(17-20-25)18-21-26(35-29(31)24-11-5-3-6-12-24)13-9-10-22-36(32,33)27-14-7-4-8-15-27/h3-12,14-17,19-20,26H,2,13,18,21-22H2,1H3/b10-9+.
What are the key properties of ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate?
ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate has a molecular weight of 506.62 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-7-(benzenesulfonyl)-3-benzoyloxyhept-5-enyl]benzoate is sourced from PubChem (CID 163359663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).