1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one

C12H16O3S — CID 62784024

IUPAC1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O3S/c1-4-10-5-7-11(8-6-10)12(13)9(2)16(3,14)15/h5-9H,4H2,1-3H3
InChIKeyGTLQJYBBKHHRDK-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one

1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one (PubChem CID 62784024) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
PubChem CID62784024
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O3S/c1-4-10-5-7-11(8-6-10)12(13)9(2)16(3,14)15/h5-9H,4H2,1-3H3
InChIKeyGTLQJYBBKHHRDK-UHFFFAOYSA-N
XLogP1.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518163
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
1-(4-ethylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82955506
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
2-(2,2-difluoroethoxy)-1-(4-ethylphenyl)propan-1-one
CID 82006429
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
(4-ethylphenyl)-(4-methylsulfonylphenyl)methanone
CID 43338338
propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one (CID 62784024) is 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one is CCc1ccc(C(=O)C(C)S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is GTLQJYBBKHHRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-10-5-7-11(8-6-10)12(13)9(2)16(3,14)15/h5-9H,4H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one?
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 240.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 62784024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).