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Molecule
Acesulfame
CAS: 33665-90-6 · C4H5NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33665-90-6
- Molecular Formula
- C4H5NO4S
- Molecular Mass
- 163.15 g/mol
Identifiers
CAS Registry Number
33665-90-6
SMILES
CC1=CC(O)=NS(=O)(=O)O1
InChI Key
YGCFIWIQZPHFLU-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
Names and Synonyms
- Acesulfame Synonym
- 1,2,3-Oxathiazin-4(3H)-one, 6-methyl-, 2,2-dioxide Synonym
- Acesulfame Synonym
- Acesulfam Synonym
- 3,4-Dihydro-6-methyl-1,2,3-oxathiazin-4-one 2,2-dioxide Synonym
- Acetosulfam Synonym
- 6-Methyl-3,4-dihydro-1,2,3-oxathiazin-4-one 2,2-dioxide Synonym
- Acesulfam H Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.15 g/mol | CAS Common Chemistry |
| 163.154 g/mol | RDKit | |
| 163.147 g/mol | chempirical lib | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.62 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=C(OS(=O)(=O)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=YGCFIWIQZPHFLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-123.5 °C | CAS Common Chemistry |
| Name | Acesulfame | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.96000000000001 Ų | RDKit |
| 75.96 Ų | RDKit | |
| LogP | 0.12170000000000009 | RDKit |
| 0.1217 | RDKit | |
| Molar Refractivity | 33.825599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 162.99392864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 163.15 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
