1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene

C12H18O4S — CID 87085296

IUPAC1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene
SMILESCCOOCCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C12H18O4S/c1-3-15-16-10-9-11-5-7-12(8-6-11)17(13,14)4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyROLXMCHWBNKYLV-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.99
Rot. Bonds7

About 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene

1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene (PubChem CID 87085296) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene
PubChem CID87085296
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene
SMILESCCOOCCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C12H18O4S/c1-3-15-16-10-9-11-5-7-12(8-6-11)17(13,14)4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyROLXMCHWBNKYLV-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
1-(2-ethylperoxyethyl)-4-ethylsulfanylbenzene
CID 87085267
N-[2-(4-ethylsulfonylphenyl)ethyl]ethanesulfonamide
CID 110790721
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
CID 115228285
4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
CID 65029570
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
4-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
CID 62971157
1-(4-ethylsulfonylphenyl)-2-methylpropan-2-ol
CID 116928680
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene?
The IUPAC name of 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene (CID 87085296) is 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene?
The canonical SMILES for 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene is CCOOCCc1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene?
The InChIKey is ROLXMCHWBNKYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-15-16-10-9-11-5-7-12(8-6-11)17(13,14)4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene?
1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene has a molecular weight of 258.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylperoxyethyl)-4-ethylsulfonylbenzene is sourced from PubChem (CID 87085296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).