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Molecule
Ethyl N-[[(2,4,6-Trimethylphenyl)Sulfonyl]Oxy]Ethanimidate
CAS: 38202-27-6 · C13H19NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38202-27-6
- Molecular Formula
- C13H19NO4S
- Molecular Mass
- 285.36 g/mol
Identifiers
CAS Registry Number
38202-27-6
SMILES
CCOC(C)=NOS(=O)(=O)c1c(C)cc(C)cc1C
InChI Key
KQCBSWBQAXTILK-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl N-[[(2,4,6-Trimethylphenyl)Sulfonyl]Oxy]Ethanimidate Synonym
- Ethanimidic acid, N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]-, ethyl ester Synonym
- Ethyl N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]ethanimidate Synonym
- Ethyl O-2,4,6-trimethylphenylsulfonylacetohydroxamate Synonym
- O-Mesitylsulfonylacetohydroxamic acid ethyl ester Synonym
- N-[(Mesitylenesulfonyl)oxy]acetimidic acid ethyl ester Synonym
- Ethyl N-[(mesitylsulfonyl)oxy]acetimidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.36 g/mol | CAS Common Chemistry |
| 285.365 g/mol | RDKit | |
| 285.358 g/mol | chempirical lib | |
| 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 |
| 64.96 Ų | RDKit | |
| LogP | 2.6870600000000007 | RDKit |
| 2.6871 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 73.65880000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 285.10347908800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 285.36 g/mol. Edit any field — others recompute live.
