[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene

C16H22O2S — CID 12551972

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C\CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O2S/c1-14(2)8-7-9-15(3)12-13-19(17,18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12-
InChIKeyIULKHBFGJTXXCU-QINSGFPZSA-N
MW278.42 g/mol
LogP4.15
Rot. Bonds6

About [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene

[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene (PubChem CID 12551972) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene
PubChem CID12551972
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C\CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O2S/c1-14(2)8-7-9-15(3)12-13-19(17,18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12-
InChIKeyIULKHBFGJTXXCU-QINSGFPZSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.15
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

Diphenyl sulfone
CID 31386
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
Phenylsulphonylacetonitrile
CID 82077
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
Methyl phenyl sulfoxide
CID 14516
(Ethylsulphonyl)benzene
CID 69032
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene (CID 12551972) is [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene is CC(C)=CCC/C(C)=C\CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene?
The InChIKey is IULKHBFGJTXXCU-QINSGFPZSA-N. The full InChI is InChI=1S/C16H22O2S/c1-14(2)8-7-9-15(3)12-13-19(17,18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene?
[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene has a molecular weight of 278.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene is sourced from PubChem (CID 12551972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).