[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate

C25H28O5S — CID 134872861

IUPAC[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate
SMILESCOC(=O)CCCCC(/C=C/C=C/CS(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H28O5S/c1-29-24(26)19-11-10-16-22(30-25(27)21-13-5-2-6-14-21)15-7-4-12-20-31(28)23-17-8-3-9-18-23/h2-9,12-15,17-18,22H,10-11,16,19-20H2,1H3/b12-4+,15-7+
InChIKeyQYIJKHURJADRQX-CWUHIXJFSA-N
MW440.56 g/mol
LogP4.87
Rot. Bonds12

About [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate

[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate (PubChem CID 134872861) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate.

Molecular Properties

Compound Name[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate
PubChem CID134872861
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate
SMILESCOC(=O)CCCCC(/C=C/C=C/CS(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C25H28O5S/c1-29-24(26)19-11-10-16-22(30-25(27)21-13-5-2-6-14-21)15-7-4-12-20-31(28)23-17-8-3-9-18-23/h2-9,12-15,17-18,22H,10-11,16,19-20H2,1H3/b12-4+,15-7+
InChIKeyQYIJKHURJADRQX-CWUHIXJFSA-N
XLogP4.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate?
The IUPAC name of [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate (CID 134872861) is [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate.
What is the SMILES notation for [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate?
The canonical SMILES for [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate is COC(=O)CCCCC(/C=C/C=C/CS(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate?
The InChIKey is QYIJKHURJADRQX-CWUHIXJFSA-N. The full InChI is InChI=1S/C25H28O5S/c1-29-24(26)19-11-10-16-22(30-25(27)21-13-5-2-6-14-21)15-7-4-12-20-31(28)23-17-8-3-9-18-23/h2-9,12-15,17-18,22H,10-11,16,19-20H2,1H3/b12-4+,15-7+.
What are the key properties of [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate?
[(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate has a molecular weight of 440.56 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-1-(benzenesulfinyl)-11-methoxy-11-oxoundeca-2,4-dien-6-yl] benzoate is sourced from PubChem (CID 134872861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).