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3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinecarbonyl Chloride
CAS: 41762-76-9 | C5H7ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41762-76-9
Molecular Formula:
C5H7ClN2O4S
Molecular Mass:
226.64 g/mol
Names and Synonyms:
3-(Methylsulfonyl)-2-Oxo-1-Imidazolidinecarbonyl Chloride
1-Imidazolidinecarbonyl chloride, 3-(methylsulfonyl)-2-oxo-
3-(Methylsulfonyl)-2-oxo-1-imidazolidinecarbonyl chloride
1-(Chlorocarbonyl)-3-mesyl-2-oxoimidazolidine
3-Mesyl-2-oxo-1-imidazolidinecarbonyl chloride
3-(Methylsulfonyl)-2-oxoimidazolidine-1-carbonyl chloride
1-Chlorocarbonyl-3-methylsulfonylimidazolidin-2-one
3-(Methylsulfonyl)imidazolidin-2-one-1-carbonyl chloride
3-Chlorocarbonyl-1-methanesulfonyl-2-imidazolidinone
1-Chloroformyl-3-methanesulfonyl-2-imidazolidinone
3-Methanesulfonyl-2-oxoimidazolidine-1-carbonyl chloride
Identifiers:
SMILES:
CS(=O)(=O)N1CCN(C(=O)Cl)C1=O
InChI:
InChI=1S/C5H7ClN2O4S/c1-13(11,12)8-3-2-7(4(6)9)5(8)10/h2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.64 g/mol | CAS Common Chemistry |
| 226.641 g/mol | RDKit | |
| 225.981505384 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)N1C(=O)N(CC1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClN2O4S/c1-13(11,12)8-3-2-7(4(6)9)5(8)10/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWTPALHHEULAPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylsulfonyl)-2-oxo-1-imidazolidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.76 Ų | RDKit |
| LogP | 0.04240000000000044 | RDKit |
| Molar Refractivity | 44.90080000000001 | RDKit |
