3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene

C21H30O2S — CID 54078632

IUPAC3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O2S/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-24(22,23)21-14-6-5-7-15-21/h5-7,10,12,14-16H,8-9,11,13,17H2,1-4H3
InChIKeyMLMQYHDLGZNPKC-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.88
Rot. Bonds9

About 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene

3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene (PubChem CID 54078632) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene
PubChem CID54078632
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene
SMILESCC(C)=CCCC(C)=CCCC(C)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O2S/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-24(22,23)21-14-6-5-7-15-21/h5-7,10,12,14-16H,8-9,11,13,17H2,1-4H3
InChIKeyMLMQYHDLGZNPKC-UHFFFAOYSA-N
XLogP5.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene (CID 54078632) is 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene is CC(C)=CCCC(C)=CCCC(C)=CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene?
The InChIKey is MLMQYHDLGZNPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-24(22,23)21-14-6-5-7-15-21/h5-7,10,12,14-16H,8-9,11,13,17H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene?
3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene has a molecular weight of 346.54 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-trienylsulfonylbenzene is sourced from PubChem (CID 54078632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).