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1,2-Benzisothiazol-3(2H)-One, 1,1-Dioxide, Sodium Salt, Hydrate (1:1:?)
CAS: 82385-42-0 | C7H7NNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82385-42-0
Molecular Formula:
C7H7NNaO4S
Molecular Mass:
224.19 g/mol
Names and Synonyms:
1,2-Benzisothiazol-3(2H)-One, 1,1-Dioxide, Sodium Salt, Hydrate (1:1:?)
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate (1:1:?)
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate
Saccharin sodium salt hydrate
Identifiers:
SMILES:
O.O=S1(=O)N=C(O)c2ccccc21.[Na]
InChI:
InChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;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 | 224.19 g/mol | CAS Common Chemistry |
| 224.193 g/mol | RDKit | |
| 223.999347984 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1NS(=O)(=O)C=2C=CC=CC12.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ADGODYTXWSFUEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate (1:1:?) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.23 Ų | RDKit |
| LogP | -0.5119999999999996 | RDKit |
| Molar Refractivity | 52.16140000000002 | RDKit |
