1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene

C20H34O3S — CID 22749758

IUPAC1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene
SMILESCCOC(C)(C)CCCC(C)CCS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C20H34O3S/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/h10-13,17H,6-9,14-16H2,1-5H3
InChIKeyOFTMVSOWOMXSAH-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.03
Rot. Bonds11

About 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene

1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene (PubChem CID 22749758) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene.

Molecular Properties

Compound Name1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene
PubChem CID22749758
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene
SMILESCCOC(C)(C)CCCC(C)CCS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C20H34O3S/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/h10-13,17H,6-9,14-16H2,1-5H3
InChIKeyOFTMVSOWOMXSAH-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene?
The IUPAC name of 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene (CID 22749758) is 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene.
What is the SMILES notation for 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene?
The canonical SMILES for 1-(7-ethoxy-3,7-dimethyloctyl)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-dimethyloctyl)sulfonyl-4-ethylbenzene?
The InChIKey is OFTMVSOWOMXSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/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/h10-13,17H,6-9,14-16H2,1-5H3.
What are the key properties of 1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene?
1-(7-ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene has a molecular weight of 354.56 g/mol, XLogP of 5.03, 11 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-dimethyloctyl)sulfonyl-4-ethylbenzene is sourced from PubChem (CID 22749758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).