[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene

C16H21BrO2S — CID 171422851

IUPAC[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
SMILESC/C(=C\CBr)CC/C=C(\C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21BrO2S/c1-14(11-12-17)7-6-8-15(2)13-20(18,19)16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3/b14-11+,15-8+
InChIKeyVMRMVXYWHPODOU-GGQZXFEVSA-N
MW357.31 g/mol
LogP4.53
Rot. Bonds7

About [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene

[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene (PubChem CID 171422851) has the molecular formula C16H21BrO2S and a molecular weight of 357.31 g/mol. Its IUPAC name is [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
PubChem CID171422851
Molecular FormulaC16H21BrO2S
Molecular Weight357.31 g/mol
Exact Mass356.04
IUPAC Name[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
SMILESC/C(=C\CBr)CC/C=C(\C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21BrO2S/c1-14(11-12-17)7-6-8-15(2)13-20(18,19)16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3/b14-11+,15-8+
InChIKeyVMRMVXYWHPODOU-GGQZXFEVSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71349271
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CID 11637643
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene
CID 156722658
[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
CID 13198641
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CID 10399384
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
CID 100962312
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848
1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 53428027
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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene?
The IUPAC name of [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene (CID 171422851) is [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene.
What is the SMILES notation for [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene?
The canonical SMILES for [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene is C/C(=C\CBr)CC/C=C(\C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene?
The InChIKey is VMRMVXYWHPODOU-GGQZXFEVSA-N. The full InChI is InChI=1S/C16H21BrO2S/c1-14(11-12-17)7-6-8-15(2)13-20(18,19)16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3/b14-11+,15-8+.
What are the key properties of [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene?
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene has a molecular weight of 357.31 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene is sourced from PubChem (CID 171422851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).