[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene

C14H16O2S — CID 138738643

IUPAC[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
SMILESC/C=C\C=C(/C=C\C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O2S/c1-3-5-10-13(9-4-2)17(15,16)14-11-7-6-8-12-14/h3-12H,1-2H3/b5-3-,9-4-,13-10+
InChIKeyOCQOLYXJUXDQJO-BENYKRSJSA-N
MW248.35 g/mol
LogP3.50
Rot. Bonds4

About [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene

[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene (PubChem CID 138738643) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
PubChem CID138738643
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
SMILESC/C=C\C=C(/C=C\C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O2S/c1-3-5-10-13(9-4-2)17(15,16)14-11-7-6-8-12-14/h3-12H,1-2H3/b5-3-,9-4-,13-10+
InChIKeyOCQOLYXJUXDQJO-BENYKRSJSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
CID 123718091
hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane
CID 123739336
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]sulfonylbenzene
CID 143136700
but-2-en-2-ylsulfonylbenzene
CID 85377514
hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane
CID 123696902
4-[[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylamino]benzamide
CID 137404039
(NE)-N-[(E)-but-2-enylidene]benzenesulfonamide
CID 11830668
(1E,3E)-2-(benzenesulfonyl)-N,N-dimethyl-4-phenylbuta-1,3-dien-1-amine
CID 6367762
(2E,3Z,5Z)-1-(benzenesulfonyl)-2-ethylidenehepta-3,5-dien-1-amine
CID 137444689
(2E)-2-[1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]sulfonyl-3-oxoindol-2-ylidene]-1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylindol-3-one
CID 166909825
chloro-dimethyl-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-λ4-sulfane
CID 130183377

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene?
The IUPAC name of [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene (CID 138738643) is [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene.
What is the SMILES notation for [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene?
The canonical SMILES for [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene is C/C=C\C=C(/C=C\C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene?
The InChIKey is OCQOLYXJUXDQJO-BENYKRSJSA-N. The full InChI is InChI=1S/C14H16O2S/c1-3-5-10-13(9-4-2)17(15,16)14-11-7-6-8-12-14/h3-12H,1-2H3/b5-3-,9-4-,13-10+.
What are the key properties of [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene?
[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene has a molecular weight of 248.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene is sourced from PubChem (CID 138738643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).