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Molecule
Sodium Saccharin
CAS: 128-44-9 · C7H5NNaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-44-9
- Molecular Formula
- C7H5NNaO3S
- Molecular Mass
- 206.18 g/mol
Identifiers
CAS Registry Number
128-44-9
SMILES
O=S1(=O)N=C(O)c2ccccc21.[Na]
InChI Key
IDIPRSBHIGCTDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);
Names and Synonyms
- Sodium Saccharin Synonym
- 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt (1:1) Synonym
- 1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt Synonym
- 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt Synonym
- 1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium deriv. Synonym
- Saccharin, sodium deriv. Synonym
- Cristallose Synonym
- Crystallose Synonym
- Kristallose Synonym
- Saccharin sodium Synonym
- Saccharin soluble Synonym
- Saxin Synonym
- Sodium o-benzosulfimide Synonym
- Sodium saccharin Synonym
- Sodium saccharine Synonym
- Soluble saccharin Synonym
- Sweeta Synonym
- Sykose Synonym
- Willosetten Synonym
- Sodium saccharinate Synonym
- 1,2-Benzothiazol-3(2H)-one 1,1-dioxide sodium salt Synonym
- Sodium saccharide Synonym
- Saccharin sodium salt Synonym
- o-Benzoylsulfimide sodium salt Synonym
- Sodium o-sulfobenzimide Synonym
- Sucram C 150 Synonym
- Sodium 1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-ide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.18 g/mol | CAS Common Chemistry |
| 206.17800000000003 g/mol | RDKit | |
| 206.178 g/mol | RDKit | |
| 207.179 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NS(=O)(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=IDIPRSBHIGCTDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Sodium saccharin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.73 Ų | RDKit |
| LogP | 0.31270000000000026 | RDKit |
| 0.3127 | RDKit | |
| Molar Refractivity | 48.54760000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 205.9887833 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 206.18 g/mol. Edit any field — others recompute live.
