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Ethyl N-[(4-Methylphenyl)Sulfonyl]Carbamate
CAS: 5577-13-9 | C10H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5577-13-9
Molecular Formula:
C10H13NO4S
Molecular Mass:
243.28 g/mol
Names and Synonyms:
Ethyl N-[(4-Methylphenyl)Sulfonyl]Carbamate
Carbamic acid, N-[(4-methylphenyl)sulfonyl]-, ethyl ester
Carbamic acid, (p-tolylsulfonyl)-, ethyl ester
Carbamic acid, [(4-methylphenyl)sulfonyl]-, ethyl ester
Ethyl N-[(4-methylphenyl)sulfonyl]carbamate
Ethyl p-tosylcarbamate
Ethyl (p-toluenesulfonyl)carbamate
Ethyl (p-tolylsulfonyl)carbamate
Tosylurethane
Ethyl N-(4-methylbenzenesulfonyl)carbamate
N-Tosylurethane
Ethyl N-tosylcarbamate
Ethyl tosylcarbamate
Identifiers:
SMILES:
CCOC(O)=NS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)
Key Properties
Melting Point
87-88 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 243.28 g/mol | CAS Common Chemistry |
| 243.284 g/mol | RDKit | |
| 243.056528896 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DFWQXANLGSXMKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | Ethyl N-[(4-methylphenyl)sulfonyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.96000000000001 Ų | RDKit |
| LogP | 1.63422 | RDKit |
| Molar Refractivity | 60.05460000000003 | RDKit |
