3-(2-ethoxyethylsulfonyl)propylbenzene

C13H20O3S — CID 78832413

IUPAC3-(2-ethoxyethylsulfonyl)propylbenzene
SMILESCCOCCS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-2-16-10-12-17(14,15)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeySACWXLIAJPSMRC-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.07
Rot. Bonds8

About 3-(2-ethoxyethylsulfonyl)propylbenzene

3-(2-ethoxyethylsulfonyl)propylbenzene (PubChem CID 78832413) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2-ethoxyethylsulfonyl)propylbenzene.

Molecular Properties

Compound Name3-(2-ethoxyethylsulfonyl)propylbenzene
PubChem CID78832413
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name3-(2-ethoxyethylsulfonyl)propylbenzene
SMILESCCOCCS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C13H20O3S/c1-2-16-10-12-17(14,15)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeySACWXLIAJPSMRC-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
6-ethoxyhexylbenzene
CID 54300935
3-phenylpropylsulfonylmethanesulfonamide
CID 14460415
2-methyl-1-(3-phenylpropylsulfonyl)propan-2-ol
CID 111435451
3-but-2-enylsulfonylpropylbenzene
CID 76865479
2-[3-(2-phenylethoxy)propylsulfonyl]ethyl benzoate
CID 57106999
3-ethylsulfonyl-N-(2-phenylethyl)propan-1-amine
CID 65094242
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
ethyl 2-(carbamoyloxymethyl)-2-methyl-3-(3-phenylpropylsulfonyl)propanoate
CID 67723895
1-ethoxy-N-ethyl-7-phenylheptan-4-amine
CID 105139776
3-(3-phenylpropylsulfonyl)butan-2-ol
CID 122142904
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethylsulfonyl)propylbenzene?
The IUPAC name of 3-(2-ethoxyethylsulfonyl)propylbenzene (CID 78832413) is 3-(2-ethoxyethylsulfonyl)propylbenzene.
What is the SMILES notation for 3-(2-ethoxyethylsulfonyl)propylbenzene?
The canonical SMILES for 3-(2-ethoxyethylsulfonyl)propylbenzene is CCOCCS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 3-(2-ethoxyethylsulfonyl)propylbenzene?
The InChIKey is SACWXLIAJPSMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-2-16-10-12-17(14,15)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3.
What are the key properties of 3-(2-ethoxyethylsulfonyl)propylbenzene?
3-(2-ethoxyethylsulfonyl)propylbenzene has a molecular weight of 256.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethylsulfonyl)propylbenzene is sourced from PubChem (CID 78832413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).