[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate

C26H26O4S — CID 163359659

IUPAC[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O4S/c27-26(23-14-6-2-7-15-23)30-24(20-19-22-12-4-1-5-13-22)16-10-11-21-31(28,29)25-17-8-3-9-18-25/h1-15,17-18,24H,16,19-21H2/b11-10+
InChIKeyADRUPZKAGGGMKL-ZHACJKMWSA-N
MW434.56 g/mol
LogP5.26
Rot. Bonds10

About [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate

[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate (PubChem CID 163359659) has the molecular formula C26H26O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate
PubChem CID163359659
Molecular FormulaC26H26O4S
Molecular Weight434.56 g/mol
Exact Mass434.16
IUPAC Name[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O4S/c27-26(23-14-6-2-7-15-23)30-24(20-19-22-12-4-1-5-13-22)16-10-11-21-31(28,29)25-17-8-3-9-18-25/h1-15,17-18,24H,16,19-21H2/b11-10+
InChIKeyADRUPZKAGGGMKL-ZHACJKMWSA-N
XLogP5.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.26
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)-1-phenylhept-5-en-3-yl] benzoate?
The IUPAC name of [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate (CID 163359659) is [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate?
The canonical SMILES for [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate?
The InChIKey is ADRUPZKAGGGMKL-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H26O4S/c27-26(23-14-6-2-7-15-23)30-24(20-19-22-12-4-1-5-13-22)16-10-11-21-31(28,29)25-17-8-3-9-18-25/h1-15,17-18,24H,16,19-21H2/b11-10+.
What are the key properties of [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate?
[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate has a molecular weight of 434.56 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).