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Cyclopropanecarboxylic Acid, 1-Amino-2-Ethenyl-, Methyl Ester, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
CAS: 862273-27-6 | C14H19NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
862273-27-6
Molecular Formula:
C14H19NO5S
Molecular Mass:
313.38 g/mol
Names and Synonyms:
Cyclopropanecarboxylic Acid, 1-Amino-2-Ethenyl-, Methyl Ester, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate (1:1)
Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate
Identifiers:
SMILES:
C=C[C@@H]1C[C@]1(N)C(=O)OC.Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C7H11NO2.C7H8O3S/c1-3-5-4-7(5,8)6(9)10-2;1-6-2-4-7(5-3-6)11(8,9)10/h3,5H,1,4,8H2,2H3;2-5H,1H3,(H,8,9,10)/t5-,7-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 313.38 g/mol | CAS Common Chemistry |
| 313.375 g/mol | RDKit | |
| 313.098393708 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1(N)CC1C=C.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO2.C7H8O3S/c1-3-5-4-7(5,8)6(9)10-2;1-6-2-4-7(5-3-6)11(8,9)10/h3,5H,1,4,8H2,2H3;2-5H,1H3,(H,8,9,10)/t5-,7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IUHJYIOSAPJUMG-HCSZTWNASA-N | CAS Common Chemistry |
| Name | Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| LogP | 1.3045200000000001 | RDKit |
| Molar Refractivity | 78.23200000000004 | RDKit |
