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Molecule
Cyclamic Acid
CAS: 100-88-9 · C6H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-88-9
- Molecular Formula
- C6H13NO3S
- Molecular Mass
- 179.24 g/mol
Identifiers
CAS Registry Number
100-88-9
SMILES
O=S(=O)(O)NC1CCCCC1
InChI Key
HCAJEUSONLESMK-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
Names and Synonyms
- Cyclamic Acid Common Name
- Sulfamic acid, N-cyclohexyl- Synonym
- Cyclohexanesulfamic acid Synonym
- Sulfamic acid, cyclohexyl- Synonym
- N-Cyclohexylsulfamic acid Synonym
- Cyclamate Synonym
- Cyclamic acid Synonym
- Cyclohexylsulfamic acid Synonym
- Hexamic acid Synonym
- Cyclohexylaminesulfonic acid Synonym
- Cyclohexylamidosulfuric acid Synonym
- Polycat 200 Synonym
- NSC 220327 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.24 g/mol | CAS Common Chemistry |
| 179.24099999999993 g/mol | RDKit | |
| 179.241 g/mol | RDKit | |
| 179.234 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclamic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HCAJEUSONLESMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169.5 °C | CAS Common Chemistry |
| Name | Cyclamate | CAS Common Chemistry |
| Cyclamic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 0.7114999999999998 | RDKit |
| 0.7115 | RDKit | |
| Molar Refractivity | 41.55730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.061614276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 179.24 g/mol. Edit any field — others recompute live.
