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Saccharin
CAS: 81-07-2 | C7H5NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-07-2
Molecular Formula:
C7H5NO3S
Molecular Mass:
183.19 g/mol
Names and Synonyms:
Saccharin
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide
1,2-Benzisothiazolin-3-one, 1,1-dioxide
Anhydro-o-sulfaminebenzoic acid
Benzoic sulfimide
Benzoic sulphinide
Benzosulfimide
o-Benzosulfimide
o-Benzoyl sulfimide
1,2-Dihydro-2-ketobenzisosulfonazole
2,3-Dihydro-3-oxobenzisosulfonazole
Garantose
Glucid
Gluside
Saccharin
Saccharin acid
550 Saccharine
Saccharin insoluble
Saccharinol
Saccharinose
Saccharol
o-Sulfobenzimide
o-Sulfobenzoic acid imide
Benzosulfinide
o-Benzoic sulfimide
Saccharine
3-Hydroxybenzisothiazole-S,S-dioxide
3-Benzisothiazolinone 1,1-dioxide
Saccharimide
o-Benzoic acid sulfimide
1,1-Dioxo-1,2-benzisothiazol-3(2H)-one
2,3-Dihydro-1,2-benzisothiazol-3-one-1,1-dioxide
NSC 5349
1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole
1,1-Dioxo-1,2-benzothiazol-3-one
Necta Sweet
Sucram
1,1-Dioxo-1,2-dihydro-1λ*6*-benzo[d]isothiazol-3-one
2,3-Dihydro-1λ6,2-benzothiazole-1,1,3-trione
Benzo[d]isothiazol-3(2H)-one-1,1-dioxide
Identifiers:
SMILES:
O=S1(=O)N=C(O)c2ccccc21
InChI:
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
Key Properties
Melting Point
228.8-229.7 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
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 | 183.19 g/mol | CAS Common Chemistry |
| 183.18800000000002 g/mol | RDKit | |
| 182.99901402 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.828 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Saccharin | CAS Common Chemistry |
| Canonical SMILES | O=C1NS(=O)(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO3S/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=CVHZOJJKTDOEJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.8-229.7 °C | CAS Common Chemistry |
| Name | Saccharin | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.6935000000000002 | RDKit |
| Molar Refractivity | 42.79360000000001 | RDKit |
