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Cyclopropanamine, 2-Fluoro-, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
CAS: 143062-84-4 | C10H14FNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143062-84-4
Molecular Formula:
C10H14FNO3S
Molecular Mass:
247.29 g/mol
Names and Synonyms:
Cyclopropanamine, 2-Fluoro-, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
Cyclopropanamine, 2-fluoro-, (1R,2S)-, 4-methylbenzenesulfonate (1:1)
Cyclopropanamine, 2-fluoro-, (1R,2S)-, 4-methylbenzenesulfonate
(1R,2S)-2-Fluorocyclopropylamine p-toluenesulfonate
(1R,2S)-2-Fluorocyclopropylamine tosylate
(1R,2S)-2-Fluorocyclopropanamine 4-methylbenzenesulfonate
((1R,2S)-2-Fluorocyclopropyl)amine 4-methylbenzenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.N[C@@H]1C[C@@H]1F
InChI:
InChI=1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/t;2-,3+/m.0/s1
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 | 247.29 g/mol | CAS Common Chemistry |
| 247.291 g/mol | RDKit | |
| 247.067842528 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C.FC1CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/t;2-,3+/m.0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUWZMHVPMZXIRU-LMLSDSMGSA-N | CAS Common Chemistry |
| Name | Cyclopropanamine, 2-fluoro-, (1R,2S)-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.2972200000000003 | RDKit |
| Molar Refractivity | 58.48200000000002 | RDKit |
