2-chloro-4-ethylsulfonyl-1-methylbenzene

C9H11ClO2S — CID 21187106

IUPAC2-chloro-4-ethylsulfonyl-1-methylbenzene
SMILESCCS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C9H11ClO2S/c1-3-13(11,12)8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3
InChIKeyLQDKJLJMCFPVGY-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.44
Rot. Bonds2

About 2-chloro-4-ethylsulfonyl-1-methylbenzene

2-chloro-4-ethylsulfonyl-1-methylbenzene (PubChem CID 21187106) has the molecular formula C9H11ClO2S and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfonyl-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-ethylsulfonyl-1-methylbenzene
PubChem CID21187106
Molecular FormulaC9H11ClO2S
Molecular Weight218.71 g/mol
Exact Mass218.02
IUPAC Name2-chloro-4-ethylsulfonyl-1-methylbenzene
SMILESCCS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C9H11ClO2S/c1-3-13(11,12)8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3
InChIKeyLQDKJLJMCFPVGY-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 54072627
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
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2-chloro-4-ethylsulfonyl-1-propylbenzene
CID 59864430
3-chloro-N-ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 3859745
1-(5-ethylsulfonyl-2-methylphenyl)ethanone
CID 162730827
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
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1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
CID 117036669
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
1-chloro-7-ethylsulfonylnaphthalene
CID 165357779
(4-ethylsulfonyl-2-methylphenyl)methanamine
CID 112594406
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfonyl-1-methylbenzene?
The IUPAC name of 2-chloro-4-ethylsulfonyl-1-methylbenzene (CID 21187106) is 2-chloro-4-ethylsulfonyl-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-ethylsulfonyl-1-methylbenzene?
The canonical SMILES for 2-chloro-4-ethylsulfonyl-1-methylbenzene is CCS(=O)(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-ethylsulfonyl-1-methylbenzene?
The InChIKey is LQDKJLJMCFPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c1-3-13(11,12)8-5-4-7(2)9(10)6-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-chloro-4-ethylsulfonyl-1-methylbenzene?
2-chloro-4-ethylsulfonyl-1-methylbenzene has a molecular weight of 218.71 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfonyl-1-methylbenzene is sourced from PubChem (CID 21187106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).