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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
Names and Synonyms:
Cyclamic Acid
Sulfamic acid, N-cyclohexyl-
Cyclohexanesulfamic acid
Sulfamic acid, cyclohexyl-
N-Cyclohexylsulfamic acid
Cyclamate
Cyclamic acid
Cyclohexylsulfamic acid
Hexamic acid
Cyclohexylaminesulfonic acid
Cyclohexylamidosulfuric acid
Polycat 200
NSC 220327
Identifiers:
SMILES:
O=S(=O)(O)NC1CCCCC1
InChI:
InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
Key Properties
Melting Point
169.5 °C
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 | 179.24 g/mol | CAS Common Chemistry |
| 179.24099999999993 g/mol | RDKit | |
| 179.061614276 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 41.55730000000002 | RDKit |
