[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene

C14H16O2S — CID 134219675

IUPAC[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene
SMILESC=CC(/C=C\C=C/C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O2S/c1-3-5-7-10-13(4-2)17(15,16)14-11-8-6-9-12-14/h3-13H,2H2,1H3/b5-3-,10-7-
InChIKeyUEZGKSSOOSQDEI-TYWVWOHTSA-N
MW248.35 g/mol
LogP3.15
Rot. Bonds5

About [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene

[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene (PubChem CID 134219675) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene
PubChem CID134219675
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene
SMILESC=CC(/C=C\C=C/C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O2S/c1-3-5-7-10-13(4-2)17(15,16)14-11-8-6-9-12-14/h3-13H,2H2,1H3/b5-3-,10-7-
InChIKeyUEZGKSSOOSQDEI-TYWVWOHTSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
octa-2,5-dien-4-ylsulfonylbenzene
CID 71319152
hepta-3,5-dien-2-yl-methyl-diphenyl-λ4-sulfane
CID 123752261
(2E,3Z,5Z)-1-(benzenesulfonyl)-2-ethylidenehepta-3,5-dien-1-amine
CID 137444689
(NE)-N-[(E)-but-2-enylidene]benzenesulfonamide
CID 11830668
N-[2-(benzenesulfonyl)-4-phenylbut-3-enylidene]hydroxylamine
CID 3723583
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
CID 145276340
1-chlorobut-3-enylsulfonylbenzene
CID 13411540
[(3E,5E)-nona-3,5-dien-2-yl]sulfonylbenzene
CID 13182054
1-bromoethylsulfonylbenzene
CID 13411545
benzenesulfonyl(phenyl)methanol
CID 174895803
1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
CID 44605390

Frequently Asked Questions

What is the IUPAC name of [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene?
The IUPAC name of [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene (CID 134219675) is [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene.
What is the SMILES notation for [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene?
The canonical SMILES for [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene is C=CC(/C=C\C=C/C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene?
The InChIKey is UEZGKSSOOSQDEI-TYWVWOHTSA-N. The full InChI is InChI=1S/C14H16O2S/c1-3-5-7-10-13(4-2)17(15,16)14-11-8-6-9-12-14/h3-13H,2H2,1H3/b5-3-,10-7-.
What are the key properties of [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene?
[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene has a molecular weight of 248.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene is sourced from PubChem (CID 134219675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).