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Probenazole
CAS: 27605-76-1 | C10H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27605-76-1
Molecular Formula:
C10H9NO3S
Molecular Mass:
223.25 g/mol
Names and Synonyms:
Probenazole
1,2-Benzisothiazole, 3-(2-propen-1-yloxy)-, 1,1-dioxide
1,2-Benzisothiazole, 3-(allyloxy)-, 1,1-dioxide
1,2-Benzisothiazole, 3-(2-propenyloxy)-, 1,1-dioxide
Oryzaemate
3-Allyloxy-1,2-benzisothiazole 1,1-dioxide
Probenazole
PO 20
3-Allyloxy-1,2-benzisothiazol-1,1-dioxide
Oryzemate
PO 20 (pharmaceutical)
3-Allyloxy-1,2-benzisothiazole-1,1-oxide
Identifiers:
SMILES:
C=CCOC1=NS(=O)(=O)c2ccccc21
InChI:
InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2
Key Properties
Melting Point
138.5 °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 | 223.25 g/mol | CAS Common Chemistry |
| 223.25300000000001 g/mol | RDKit | |
| 223.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S1(=O)N=C(OCC=C)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WHHIPMZEDGBUCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5 °C | CAS Common Chemistry |
| Name | Probenazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.73 Ų | RDKit |
| LogP | 1.3381 | RDKit |
| Molar Refractivity | 56.31380000000003 | RDKit |
