1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one

C13H17ClO4S — CID 105103905

IUPAC1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-2-19(16,17)9-3-4-12(15)10-18-13-7-5-11(14)6-8-13/h5-8H,2-4,9-10H2,1H3
InChIKeyIKVJIUGCSWOQLS-UHFFFAOYSA-N
MW304.79 g/mol
LogP2.50
Rot. Bonds8

About 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one

1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one (PubChem CID 105103905) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
PubChem CID105103905
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Name1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
SMILESCCS(=O)(=O)CCCC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-2-19(16,17)9-3-4-12(15)10-18-13-7-5-11(14)6-8-13/h5-8H,2-4,9-10H2,1H3
InChIKeyIKVJIUGCSWOQLS-UHFFFAOYSA-N
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
1,8-bis(4-methylphenoxy)octane-2,7-dione
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1-(4-chlorophenoxy)-4-methylhexan-2-one
CID 105091656
1-(4-bromophenoxy)hexan-2-one
CID 162197301
1-(4-chlorophenoxy)-4-cyclopentylbutan-2-one
CID 114192959
1-(4-chlorophenoxy)-3-diethoxyphosphorylpropan-2-one
CID 14736193
1-(4-chlorophenoxy)pent-4-en-2-one
CID 105083082
2-[3-(4-chlorophenoxy)propylsulfonylmethyl]-3-methylbutanoic acid
CID 18533148
2-(4-chlorophenoxy)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164311
1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
CID 65097700
1-(4-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one
CID 22151512
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one (CID 105103905) is 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one is CCS(=O)(=O)CCCC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one?
The InChIKey is IKVJIUGCSWOQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-2-19(16,17)9-3-4-12(15)10-18-13-7-5-11(14)6-8-13/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one?
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one has a molecular weight of 304.79 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one is sourced from PubChem (CID 105103905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).