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Molecule
Ethyl N-[(4-Methylphenyl)Sulfonyl]Carbamate
CAS: 5577-13-9 · C10H13NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5577-13-9
- Molecular Formula
- C10H13NO4S
- Molecular Mass
- 243.28 g/mol
Identifiers
CAS Registry Number
5577-13-9
SMILES
CCOC(O)=NS(=O)(=O)c1ccc(C)cc1
InChI Key
DFWQXANLGSXMKF-UHFFFAOYSA-N
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)
Names and Synonyms
- Ethyl N-[(4-Methylphenyl)Sulfonyl]Carbamate Synonym
- Carbamic acid, N-[(4-methylphenyl)sulfonyl]-, ethyl ester Synonym
- Carbamic acid, (p-tolylsulfonyl)-, ethyl ester Synonym
- Carbamic acid, [(4-methylphenyl)sulfonyl]-, ethyl ester Synonym
- Ethyl N-[(4-methylphenyl)sulfonyl]carbamate Synonym
- Ethyl p-tosylcarbamate Synonym
- Ethyl (p-toluenesulfonyl)carbamate Synonym
- Ethyl (p-tolylsulfonyl)carbamate Synonym
- Tosylurethane Synonym
- Ethyl N-(4-methylbenzenesulfonyl)carbamate Synonym
- N-Tosylurethane Synonym
- Ethyl N-tosylcarbamate Synonym
- Ethyl tosylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.28 g/mol | CAS Common Chemistry |
| 243.284 g/mol | RDKit | |
| 243.277 g/mol | chempirical lib | |
| 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 |
| 75.96 Ų | RDKit | |
| LogP | 1.63422 | RDKit |
| 1.6342 | RDKit | |
| 1.61 | chempirical lib | |
| Molar Refractivity | 60.05460000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 243.056528896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 243.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO4S.
