1-(5-ethylsulfonyl-2-methylphenyl)ethanone

C11H14O3S — CID 162730827

IUPAC1-(5-ethylsulfonyl-2-methylphenyl)ethanone
SMILESCCS(=O)(=O)c1ccc(C)c(C(C)=O)c1
InChIInChI=1S/C11H14O3S/c1-4-15(13,14)10-6-5-8(2)11(7-10)9(3)12/h5-7H,4H2,1-3H3
InChIKeyVHOVDUXMNQEOOO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.99
Rot. Bonds3

About 1-(5-ethylsulfonyl-2-methylphenyl)ethanone

1-(5-ethylsulfonyl-2-methylphenyl)ethanone (PubChem CID 162730827) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-ethylsulfonyl-2-methylphenyl)ethanone
PubChem CID162730827
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(5-ethylsulfonyl-2-methylphenyl)ethanone
SMILESCCS(=O)(=O)c1ccc(C)c(C(C)=O)c1
InChIInChI=1S/C11H14O3S/c1-4-15(13,14)10-6-5-8(2)11(7-10)9(3)12/h5-7H,4H2,1-3H3
InChIKeyVHOVDUXMNQEOOO-UHFFFAOYSA-N
XLogP1.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
5-[2-(ethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 43140723
1-[5-(dimethylamino)-2-methylphenyl]ethanone
CID 54505937
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
N-(4-ethylsulfonylphenyl)-2,5-dimethylthiophene-3-carboxamide
CID 39862739
5-[(4-iodophenyl)methylsulfonyl]-2-methylbenzoic acid
CID 65479461
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
(4-ethylsulfonyl-2-methylphenyl)methanamine
CID 112594406

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfonyl-2-methylphenyl)ethanone?
The IUPAC name of 1-(5-ethylsulfonyl-2-methylphenyl)ethanone (CID 162730827) is 1-(5-ethylsulfonyl-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(5-ethylsulfonyl-2-methylphenyl)ethanone?
The canonical SMILES for 1-(5-ethylsulfonyl-2-methylphenyl)ethanone is CCS(=O)(=O)c1ccc(C)c(C(C)=O)c1.
What is the InChIKey of 1-(5-ethylsulfonyl-2-methylphenyl)ethanone?
The InChIKey is VHOVDUXMNQEOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-4-15(13,14)10-6-5-8(2)11(7-10)9(3)12/h5-7H,4H2,1-3H3.
What are the key properties of 1-(5-ethylsulfonyl-2-methylphenyl)ethanone?
1-(5-ethylsulfonyl-2-methylphenyl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfonyl-2-methylphenyl)ethanone is sourced from PubChem (CID 162730827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).