[(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate

C23H28O4S — CID 163359644

IUPAC[(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate
SMILESCCCCCC(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-2-3-6-15-21(27-23(24)20-13-7-4-8-14-20)16-11-12-19-28(25,26)22-17-9-5-10-18-22/h4-5,7-14,17-18,21H,2-3,6,15-16,19H2,1H3/b12-11+
InChIKeyZPCBQPLSWAIFJC-VAWYXSNFSA-N
MW400.54 g/mol
LogP5.21
Rot. Bonds11

About [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate

[(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate (PubChem CID 163359644) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate.

Molecular Properties

Compound Name[(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate
PubChem CID163359644
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name[(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate
SMILESCCCCCC(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-2-3-6-15-21(27-23(24)20-13-7-4-8-14-20)16-11-12-19-28(25,26)22-17-9-5-10-18-22/h4-5,7-14,17-18,21H,2-3,6,15-16,19H2,1H3/b12-11+
InChIKeyZPCBQPLSWAIFJC-VAWYXSNFSA-N
XLogP5.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.21
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 [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate?
The IUPAC name of [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate (CID 163359644) is [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate.
What is the SMILES notation for [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate?
The canonical SMILES for [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate is CCCCCC(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate?
The InChIKey is ZPCBQPLSWAIFJC-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28O4S/c1-2-3-6-15-21(27-23(24)20-13-7-4-8-14-20)16-11-12-19-28(25,26)22-17-9-5-10-18-22/h4-5,7-14,17-18,21H,2-3,6,15-16,19H2,1H3/b12-11+.
What are the key properties of [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate?
[(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate has a molecular weight of 400.54 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzenesulfonyl)dec-2-en-5-yl] benzoate is sourced from PubChem (CID 163359644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).