1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene

C20H32O3S — CID 54471938

IUPAC1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene
SMILESCCOC(C)(C)CCCC(C)=CCS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C20H32O3S/c1-6-18-10-12-19(13-11-18)24(21,22)16-14-17(3)9-8-15-20(4,5)23-7-2/h10-14H,6-9,15-16H2,1-5H3
InChIKeyXIYUVTBONIWZPH-UHFFFAOYSA-N
MW352.54 g/mol
LogP4.95
Rot. Bonds10

About 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene

1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene (PubChem CID 54471938) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene.

Molecular Properties

Compound Name1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene
PubChem CID54471938
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene
SMILESCCOC(C)(C)CCCC(C)=CCS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C20H32O3S/c1-6-18-10-12-19(13-11-18)24(21,22)16-14-17(3)9-8-15-20(4,5)23-7-2/h10-14H,6-9,15-16H2,1-5H3
InChIKeyXIYUVTBONIWZPH-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene?
The IUPAC name of 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene (CID 54471938) is 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene.
What is the SMILES notation for 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene?
The canonical SMILES for 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene is CCOC(C)(C)CCCC(C)=CCS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene?
The InChIKey is XIYUVTBONIWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-6-18-10-12-19(13-11-18)24(21,22)16-14-17(3)9-8-15-20(4,5)23-7-2/h10-14H,6-9,15-16H2,1-5H3.
What are the key properties of 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene?
1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene has a molecular weight of 352.54 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene is sourced from PubChem (CID 54471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).