[(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate

C21H24O4S — CID 163359650

IUPAC[(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate
SMILESCC(C)C(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4S/c1-17(2)20(25-21(22)18-11-5-3-6-12-18)15-9-10-16-26(23,24)19-13-7-4-8-14-19/h3-14,17,20H,15-16H2,1-2H3/b10-9+
InChIKeyVTKLFAMCTTUOHI-MDZDMXLPSA-N
MW372.49 g/mol
LogP4.29
Rot. Bonds8

About [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate

[(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate (PubChem CID 163359650) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate
PubChem CID163359650
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name[(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate
SMILESCC(C)C(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4S/c1-17(2)20(25-21(22)18-11-5-3-6-12-18)15-9-10-16-26(23,24)19-13-7-4-8-14-19/h3-14,17,20H,15-16H2,1-2H3/b10-9+
InChIKeyVTKLFAMCTTUOHI-MDZDMXLPSA-N
XLogP4.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate?
The IUPAC name of [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate (CID 163359650) is [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate?
The canonical SMILES for [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate is CC(C)C(C/C=C/CS(=O)(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate?
The InChIKey is VTKLFAMCTTUOHI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H24O4S/c1-17(2)20(25-21(22)18-11-5-3-6-12-18)15-9-10-16-26(23,24)19-13-7-4-8-14-19/h3-14,17,20H,15-16H2,1-2H3/b10-9+.
What are the key properties of [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate?
[(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate has a molecular weight of 372.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(benzenesulfonyl)-2-methylhept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).