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Ethyl N-[[(2,4,6-Trimethylphenyl)Sulfonyl]Oxy]Ethanimidate
CAS: 38202-27-6 | C13H19NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38202-27-6
Molecular Formula:
C13H19NO4S
Molecular Mass:
285.36 g/mol
Names and Synonyms:
Ethyl N-[[(2,4,6-Trimethylphenyl)Sulfonyl]Oxy]Ethanimidate
Ethanimidic acid, N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]-, ethyl ester
Ethyl N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]ethanimidate
Ethyl O-2,4,6-trimethylphenylsulfonylacetohydroxamate
O-Mesitylsulfonylacetohydroxamic acid ethyl ester
N-[(Mesitylenesulfonyl)oxy]acetimidic acid ethyl ester
Ethyl N-[(mesitylsulfonyl)oxy]acetimidate
Identifiers:
SMILES:
CCOC(C)=NOS(=O)(=O)c1c(C)cc(C)cc1C
InChI:
InChI=1S/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3
Key Properties
Melting Point
56-58 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 285.36 g/mol | CAS Common Chemistry |
| 285.365 g/mol | RDKit | |
| 285.10347908800003 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(ON=C(OCC)C)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO4S/c1-6-17-12(5)14-18-19(15,16)13-10(3)7-9(2)8-11(13)4/h7-8H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQCBSWBQAXTILK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-58 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Ethyl N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]ethanimidate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.96000000000001 Ų | RDKit |
| LogP | 2.6870600000000007 | RDKit |
| Molar Refractivity | 73.65880000000004 | RDKit |
