1-ethylsulfonyl-3-phenylpropan-2-one

C11H14O3S — CID 64642935

IUPAC1-ethylsulfonyl-3-phenylpropan-2-one
SMILESCCS(=O)(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-15(13,14)9-11(12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyLTMBLPWVSFLUAO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.23
Rot. Bonds5

About 1-ethylsulfonyl-3-phenylpropan-2-one

1-ethylsulfonyl-3-phenylpropan-2-one (PubChem CID 64642935) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-ethylsulfonyl-3-phenylpropan-2-one
PubChem CID64642935
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-ethylsulfonyl-3-phenylpropan-2-one
SMILESCCS(=O)(=O)CC(=O)Cc1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-15(13,14)9-11(12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyLTMBLPWVSFLUAO-UHFFFAOYSA-N
XLogP1.23
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-diphenyl(213C)propan-2-one
CID 100945080
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
2-ethylsulfonyl-1-phenylethanone
CID 19033550
4-(fluoromethylsulfonyl)-1-phenylbutan-2-one
CID 139193203
1-iodo-3-phenylpropan-2-one
CID 11425437
1-phenylhexane-2,5-dione
CID 10035428
1-phenylheptadecan-2-one
CID 12920609
butanal;1,3-diphenylpropan-2-one
CID 21492177
lithium 2-phenylacetate
CID 19205773
benzene;1-phenylpropan-2-one
CID 21430852
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-phenylpropan-2-one?
The IUPAC name of 1-ethylsulfonyl-3-phenylpropan-2-one (CID 64642935) is 1-ethylsulfonyl-3-phenylpropan-2-one.
What is the SMILES notation for 1-ethylsulfonyl-3-phenylpropan-2-one?
The canonical SMILES for 1-ethylsulfonyl-3-phenylpropan-2-one is CCS(=O)(=O)CC(=O)Cc1ccccc1.
What is the InChIKey of 1-ethylsulfonyl-3-phenylpropan-2-one?
The InChIKey is LTMBLPWVSFLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-15(13,14)9-11(12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 1-ethylsulfonyl-3-phenylpropan-2-one?
1-ethylsulfonyl-3-phenylpropan-2-one has a molecular weight of 226.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-phenylpropan-2-one is sourced from PubChem (CID 64642935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).