[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene

C21H30O2S — CID 24813181

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
SMILESC/C=C(\C)CC(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O2S/c1-6-18(4)15-21(16-19(5)12-10-11-17(2)3)24(22,23)20-13-8-7-9-14-20/h6-9,11,13-14,16,21H,10,12,15H2,1-5H3/b18-6+,19-16+
InChIKeyOEEXMLPCEBXMGA-NCMNCINPSA-N
MW346.54 g/mol
LogP5.88
Rot. Bonds8

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene (PubChem CID 24813181) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
PubChem CID24813181
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
SMILESC/C=C(\C)CC(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O2S/c1-6-18(4)15-21(16-19(5)12-10-11-17(2)3)24(22,23)20-13-8-7-9-14-20/h6-9,11,13-14,16,21H,10,12,15H2,1-5H3/b18-6+,19-16+
InChIKeyOEEXMLPCEBXMGA-NCMNCINPSA-N
XLogP5.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.88
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

[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499
9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 564477
1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-5-(benzenesulfonyl)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3,4,5-trimethoxy-2-(2-methoxyethoxymethoxy)-6-methylbenzene
CID 15950632
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724
[(2Z,5E)-6,10-dimethylundeca-2,5,9-trien-3-yl]sulfonylbenzene
CID 58409827
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
CID 54029570
[(6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]sulfonylbenzene
CID 141048309
[(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
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene (CID 24813181) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene is C/C=C(\C)CC(/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene?
The InChIKey is OEEXMLPCEBXMGA-NCMNCINPSA-N. The full InChI is InChI=1S/C21H30O2S/c1-6-18(4)15-21(16-19(5)12-10-11-17(2)3)24(22,23)20-13-8-7-9-14-20/h6-9,11,13-14,16,21H,10,12,15H2,1-5H3/b18-6+,19-16+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene has a molecular weight of 346.54 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene is sourced from PubChem (CID 24813181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).