1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one

C11H13ClO4S — CID 102549969

IUPAC1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
SMILESCCS(=O)(=O)C(CO)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-2-17(15,16)10(7-13)11(14)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3
InChIKeyRDSILXWPXYUAIQ-UHFFFAOYSA-N
MW276.74 g/mol
LogP1.32
Rot. Bonds5

About 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one

1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one (PubChem CID 102549969) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
PubChem CID102549969
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
SMILESCCS(=O)(=O)C(CO)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-2-17(15,16)10(7-13)11(14)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3
InChIKeyRDSILXWPXYUAIQ-UHFFFAOYSA-N
XLogP1.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
CID 102549968
1-(4-aminophenyl)-2-ethylsulfonylbutan-1-one
CID 102549650
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one (CID 102549969) is 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one is CCS(=O)(=O)C(CO)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
The InChIKey is RDSILXWPXYUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-2-17(15,16)10(7-13)11(14)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one?
1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one has a molecular weight of 276.74 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one is sourced from PubChem (CID 102549969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).