[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene

C16H14O4S2 — CID 5468033

IUPAC[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene
SMILESO=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
InChIKeyDEXCOBKOWPYHFL-FNCQTZNRSA-N
MW334.42 g/mol
LogP2.96
Rot. Bonds5

About [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene

[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene (PubChem CID 5468033) has the molecular formula C16H14O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene
PubChem CID5468033
Molecular FormulaC16H14O4S2
Molecular Weight334.42 g/mol
Exact Mass334.03
IUPAC Name[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene
SMILESO=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
InChIKeyDEXCOBKOWPYHFL-FNCQTZNRSA-N
XLogP2.96
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene?
The IUPAC name of [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene (CID 5468033) is [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene.
What is the SMILES notation for [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene?
The canonical SMILES for [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene is O=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene?
The InChIKey is DEXCOBKOWPYHFL-FNCQTZNRSA-N. The full InChI is InChI=1S/C16H14O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+.
What are the key properties of [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene?
[(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene has a molecular weight of 334.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-(benzenesulfonyl)buta-1,3-dienyl]sulfonylbenzene is sourced from PubChem (CID 5468033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).