2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one

C13H18O4S — CID 102549663

IUPAC2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)cc1)S(=O)(=O)CC
InChIInChI=1S/C13H18O4S/c1-4-12(18(15,16)5-2)13(14)10-6-8-11(17-3)9-7-10/h6-9,12H,4-5H2,1-3H3
InChIKeyGUIJEUWLVLTLML-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.09
Rot. Bonds6

About 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one

2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one (PubChem CID 102549663) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
PubChem CID102549663
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(OC)cc1)S(=O)(=O)CC
InChIInChI=1S/C13H18O4S/c1-4-12(18(15,16)5-2)13(14)10-6-8-11(17-3)9-7-10/h6-9,12H,4-5H2,1-3H3
InChIKeyGUIJEUWLVLTLML-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
CID 102549650
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2-(2-ethylbutoxy)-1-(4-methoxyphenyl)propan-1-one
CID 114208468
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
CID 124640163

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one (CID 102549663) is 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one is CCC(C(=O)c1ccc(OC)cc1)S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one?
The InChIKey is GUIJEUWLVLTLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-12(18(15,16)5-2)13(14)10-6-8-11(17-3)9-7-10/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one?
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one has a molecular weight of 270.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 102549663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).