1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one

C5H6Cl3NO3S — CID 15062268

IUPAC1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one
SMILESCS(=O)(=O)N1C(=O)CC1C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO3S/c1-13(11,12)9-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3
InChIKeyHJSYCNYAPCLYNB-UHFFFAOYSA-N
MW266.53 g/mol
LogP0.92
Rot. Bonds1

About 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one

1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one (PubChem CID 15062268) has the molecular formula C5H6Cl3NO3S and a molecular weight of 266.53 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one.

Molecular Properties

Compound Name1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one
PubChem CID15062268
Molecular FormulaC5H6Cl3NO3S
Molecular Weight266.53 g/mol
Exact Mass264.91
IUPAC Name1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one
SMILESCS(=O)(=O)N1C(=O)CC1C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO3S/c1-13(11,12)9-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3
InChIKeyHJSYCNYAPCLYNB-UHFFFAOYSA-N
XLogP0.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.53
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-methyl-1-methylsulfonylazetidin-2-one
CID 14061022
sodium 2-methyl-4-oxoazetidine-1-sulfonate
CID 172744786
1-methylsulfonylpyrrolidine-2,5-dione
CID 544798
1-methylsulfonylpyrrolidin-2-one;sulfuric acid
CID 175575257
3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one
CID 102172426
1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one
CID 107652414
1,4-bis(trimethyl-λ4-sulfanyl)piperazine-2,5-dione
CID 138624741
2-(3,5-dimethoxyphenyl)-4-oxoazetidine-1-sulfonyl chloride
CID 64664060
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 21245024
6-methyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 59268856
1-methylsulfonyl-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 110387754
2-(5-methyl-2-pyridinyl)-4-oxoazetidine-1-sulfonyl chloride
CID 81319842

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one?
The IUPAC name of 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one (CID 15062268) is 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one.
What is the SMILES notation for 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one?
The canonical SMILES for 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one is CS(=O)(=O)N1C(=O)CC1C(Cl)(Cl)Cl.
What is the InChIKey of 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one?
The InChIKey is HJSYCNYAPCLYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3NO3S/c1-13(11,12)9-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one?
1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one has a molecular weight of 266.53 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one is sourced from PubChem (CID 15062268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).