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N-Methylsaccharin
CAS: 15448-99-4 | C8H7NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15448-99-4
Molecular Formula:
C8H7NO3S
Molecular Mass:
197.22 g/mol
Names and Synonyms:
N-Methylsaccharin
1,2-Benzisothiazol-3(2H)-one, 2-methyl-, 1,1-dioxide
1,2-Benzisothiazolin-3-one, 2-methyl-, 1,1-dioxide
N-Methylsaccharin
2-Methyl-1,2-benzisothiazolin-3-one 1,1-dioxide
N-Methylbenzoic sulfimide
NSC 39120
2-Methyl-1,2-benzisothiazol-3-one 1,1-dioxide
2-Methylbenzo[d]isothiazol-3(2H)-one 1,1-dioxide
2-Methyl-1,1-dioxo-1,2-dihydro-1λ*6*-benzo[d]isothiazol-3-one
2-Methylbenzo[d]isothiazol-3(2H)-one1,1-dioxide
2-Methyl-1,1-dioxo-1,2-benzothiazol-3-one
2-Methyl-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione
Identifiers:
SMILES:
CN1C(=O)c2ccccc2S1(=O)=O
InChI:
InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3
Key Properties
Melting Point
130 °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 | 197.22 g/mol | CAS Common Chemistry |
| 197.21499999999997 g/mol | RDKit | |
| 197.014664084 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2S(=O)(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDIIAJRLFATEEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | N-Methylsaccharin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | 0.46090000000000003 | RDKit |
| Molar Refractivity | 45.72130000000002 | RDKit |
