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Molecule
N-Methylsaccharin
CAS: 15448-99-4 · C8H7NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15448-99-4
- Molecular Formula
- C8H7NO3S
- Molecular Mass
- 197.22 g/mol
Identifiers
CAS Registry Number
15448-99-4
SMILES
CN1C(=O)c2ccccc2S1(=O)=O
InChI Key
DDIIAJRLFATEEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3
Names and Synonyms
- N-Methylsaccharin Synonym
- 1,2-Benzisothiazol-3(2H)-one, 2-methyl-, 1,1-dioxide Synonym
- 1,2-Benzisothiazolin-3-one, 2-methyl-, 1,1-dioxide Synonym
- N-Methylsaccharin Synonym
- 2-Methyl-1,2-benzisothiazolin-3-one 1,1-dioxide Synonym
- N-Methylbenzoic sulfimide Synonym
- NSC 39120 Synonym
- 2-Methyl-1,2-benzisothiazol-3-one 1,1-dioxide Synonym
- 2-Methylbenzo[d]isothiazol-3(2H)-one 1,1-dioxide Synonym
- 2-Methyl-1,1-dioxo-1,2-dihydro-1λ*6*-benzo[d]isothiazol-3-one Synonym
- 2-Methylbenzo[d]isothiazol-3(2H)-one1,1-dioxide Synonym
- 2-Methyl-1,1-dioxo-1,2-benzothiazol-3-one Synonym
- 2-Methyl-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.22 g/mol | CAS Common Chemistry |
| 197.21499999999997 g/mol | RDKit | |
| 197.215 g/mol | RDKit | |
| 197.208 g/mol | chempirical lib | |
| 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 |
| 0.4609 | RDKit | |
| Molar Refractivity | 45.72130000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.014664084 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 197.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3S.
