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Molecule
Saccharin acid
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
Identifiers
CAS Registry Number
81-07-2
SMILES
O=S1(=O)N=C(O)c2ccccc21
InChI Key
CVHZOJJKTDOEJC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
Names and Synonyms
- Saccharin acid Synonym
- Saccharin Synonym
- 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide Synonym
- 1,2-Benzisothiazolin-3-one, 1,1-dioxide Synonym
- Anhydro-o-sulfaminebenzoic acid Synonym
- Benzoic sulfimide Synonym
- Benzoic sulphinide Synonym
- Benzosulfimide Synonym
- o-Benzosulfimide Synonym
- o-Benzoyl sulfimide Synonym
- 1,2-Dihydro-2-ketobenzisosulfonazole Synonym
- 2,3-Dihydro-3-oxobenzisosulfonazole Synonym
- Garantose Synonym
- Glucid Synonym
- Gluside Synonym
- Saccharin Synonym
- 550 Saccharine Synonym
- Saccharin insoluble Synonym
- Saccharinol Synonym
- Saccharinose Synonym
- Saccharol Synonym
- o-Sulfobenzimide Synonym
- o-Sulfobenzoic acid imide Synonym
- Benzosulfinide Synonym
- o-Benzoic sulfimide Synonym
- Saccharine Synonym
- 3-Hydroxybenzisothiazole-S,S-dioxide Synonym
- 3-Benzisothiazolinone 1,1-dioxide Synonym
- Saccharimide Synonym
- o-Benzoic acid sulfimide Synonym
- 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one Synonym
- 2,3-Dihydro-1,2-benzisothiazol-3-one-1,1-dioxide Synonym
- NSC 5349 Synonym
- 1,1-Dioxido-3-oxo-2,3-dihydrobenzo[d]isothiazole Synonym
- 1,1-Dioxo-1,2-benzothiazol-3-one Synonym
- Necta Sweet Synonym
- Sucram Synonym
- 1,1-Dioxo-1,2-dihydro-1λ*6*-benzo[d]isothiazol-3-one Synonym
- 2,3-Dihydro-1λ6,2-benzothiazole-1,1,3-trione Synonym
- Benzo[d]isothiazol-3(2H)-one-1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.19 g/mol | CAS Common Chemistry |
| 183.18800000000002 g/mol | RDKit | |
| 183.188 g/mol | RDKit | |
| 183.181 g/mol | chempirical lib | |
| 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 |
| 0.6935 | RDKit | |
| Molar Refractivity | 42.79360000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.99901402 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 183.19 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO3S.
