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Molecule
Sodium Saccharin Dihydrate
CAS: 6155-57-3 · C7H9NNaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6155-57-3
- Molecular Formula
- C7H9NNaO5S
- Molecular Mass
- 242.21 g/mol
Identifiers
CAS Registry Number
6155-57-3
SMILES
O.O.O=S1(=O)N=C(O)c2ccccc21.[Na]
InChI Key
UQKRDMFNUSMUCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO3S.Na.2H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;/h1-4H,(H,8,9);;2*1H2
Names and Synonyms
- Sodium Saccharin Dihydrate Common Name
- 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate (1:1:2) Synonym
- 1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt, dihydrate Synonym
- 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, dihydrate Synonym
- Sodium saccharin dihydrate Synonym
- Saccharin sodium dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.21 g/mol | CAS Common Chemistry |
| 242.20800000000003 g/mol | RDKit | |
| 242.208 g/mol | RDKit | |
| 243.209 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NS(=O)(=O)C=2C=CC=CC12.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3S.Na.2H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;/h1-4H,(H,8,9);;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UQKRDMFNUSMUCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium saccharin dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.73 Ų | RDKit |
| 117.19 Ų | chempirical lib | |
| LogP | -1.3367000000000004 | RDKit |
| -1.3367 | RDKit | |
| Molar Refractivity | 55.77520000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.00991266799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
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20
0 ppm
| 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.
External Resources
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MW = 242.21 g/mol. Edit any field — others recompute live.
