1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene

C22H32O2S — CID 6248242

IUPAC1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+
InChIKeyIIMOCWXERPQCQP-QZAMUAOBSA-N
MW360.56 g/mol
LogP6.19
Rot. Bonds9

About 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene

1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene (PubChem CID 6248242) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene
PubChem CID6248242
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+
InChIKeyIIMOCWXERPQCQP-QZAMUAOBSA-N
XLogP6.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene (CID 6248242) is 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene?
The InChIKey is IIMOCWXERPQCQP-QZAMUAOBSA-N. The full InChI is InChI=1S/C22H32O2S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+.
What are the key properties of 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene?
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene has a molecular weight of 360.56 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylbenzene is sourced from PubChem (CID 6248242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).