Back to Search
Sodium Saccharin Dihydrate
CAS: 6155-57-3 | C7H9NNaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6155-57-3
Molecular Formula:
C7H9NNaO5S
Molecular Mass:
242.21 g/mol
Names and Synonyms:
Sodium Saccharin Dihydrate
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate (1:1:2)
1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt, dihydrate
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, dihydrate
Sodium saccharin dihydrate
Saccharin sodium dihydrate
Identifiers:
SMILES:
O.O.O=S1(=O)N=C(O)c2ccccc21.[Na]
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
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 | 242.21 g/mol | CAS Common Chemistry |
| 242.20800000000003 g/mol | RDKit | |
| 242.00991266799997 g/mol | RDKit | |
| 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 |
| LogP | -1.3367000000000004 | RDKit |
| Molar Refractivity | 55.77520000000003 | RDKit |
