octa-2,5-dien-4-ylsulfonylbenzene

C14H18O2S — CID 71319152

IUPACocta-2,5-dien-4-ylsulfonylbenzene
SMILESCC=CC(C=CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-5-10-13(9-4-2)17(15,16)14-11-7-6-8-12-14/h4-13H,3H2,1-2H3
InChIKeyHOLXMVQXIVCECH-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.37
Rot. Bonds5

About octa-2,5-dien-4-ylsulfonylbenzene

octa-2,5-dien-4-ylsulfonylbenzene (PubChem CID 71319152) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is octa-2,5-dien-4-ylsulfonylbenzene.

Molecular Properties

Compound Nameocta-2,5-dien-4-ylsulfonylbenzene
PubChem CID71319152
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Nameocta-2,5-dien-4-ylsulfonylbenzene
SMILESCC=CC(C=CCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-5-10-13(9-4-2)17(15,16)14-11-7-6-8-12-14/h4-13H,3H2,1-2H3
InChIKeyHOLXMVQXIVCECH-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
[(4Z,6Z)-octa-1,4,6-trien-3-yl]sulfonylbenzene
CID 134219675
but-1-enyl benzenesulfonate
CID 142644575
[(3E,5E)-nona-3,5-dien-2-yl]sulfonylbenzene
CID 13182054
1-[(E)-1-(benzenesulfonyl)but-2-enyl]-4-methoxybenzene
CID 44605390
N-[2-(benzenesulfonyl)-4-phenylbut-3-enylidene]hydroxylamine
CID 3723583
(Z,2R,3R)-3-(N-methyl-S-phenylsulfonimidoyl)hex-4-en-2-ol
CID 10515054
benzenesulfonic acid;but-1-ene-1-sulfonic acid
CID 162058011
[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene
CID 134905648
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
1-methylsulfanylpropylsulfonylbenzene
CID 10680987
2-(benzenesulfonyl)pentan-3-ol
CID 62918399

Frequently Asked Questions

What is the IUPAC name of octa-2,5-dien-4-ylsulfonylbenzene?
The IUPAC name of octa-2,5-dien-4-ylsulfonylbenzene (CID 71319152) is octa-2,5-dien-4-ylsulfonylbenzene.
What is the SMILES notation for octa-2,5-dien-4-ylsulfonylbenzene?
The canonical SMILES for octa-2,5-dien-4-ylsulfonylbenzene is CC=CC(C=CCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of octa-2,5-dien-4-ylsulfonylbenzene?
The InChIKey is HOLXMVQXIVCECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-5-10-13(9-4-2)17(15,16)14-11-7-6-8-12-14/h4-13H,3H2,1-2H3.
What are the key properties of octa-2,5-dien-4-ylsulfonylbenzene?
octa-2,5-dien-4-ylsulfonylbenzene has a molecular weight of 250.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,5-dien-4-ylsulfonylbenzene is sourced from PubChem (CID 71319152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).