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Tosylurea
CAS: 1694-06-0 | C8H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1694-06-0
Molecular Formula:
C8H10N2O3S
Molecular Mass:
214.25 g/mol
Names and Synonyms:
Tosylurea
Benzenesulfonamide, N-(aminocarbonyl)-4-methyl-
Urea, (p-tolylsulfonyl)-
N-(Aminocarbonyl)-4-methylbenzenesulfonamide
N-(p-Tolylsulfonyl)urea
Tosylurea
(p-Toluenesulfonyl)urea
(p-Tolylsulfonyl)urea
H 16650
N-(p-Toluenesulfonyl)urea
(4-Methylphenyl)sulfonylurea
(4-Methylbenzenesulfonyl)urea
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)NC(=N)O)cc1
InChI:
InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Key Properties
Melting Point
192 °C
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 |
|---|
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 | 214.25 g/mol | CAS Common Chemistry |
| 214.24600000000004 g/mol | RDKit | |
| 214.04121318 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RUTYWCZSEBLPAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Tosylurea | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.25000000000001 Ų | RDKit |
| LogP | 0.7660900000000002 | RDKit |
| Molar Refractivity | 51.85600000000001 | RDKit |
