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Cyclopropanecarboxamide, 1-Amino-N-(Cyclopropylsulfonyl)-2-Ethenyl-, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
CAS: 1028252-16-5 | C16H22N2O6S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1028252-16-5
Molecular Formula:
C16H22N2O6S2
Molecular Mass:
402.49 g/mol
Names and Synonyms:
Cyclopropanecarboxamide, 1-Amino-N-(Cyclopropylsulfonyl)-2-Ethenyl-, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1)
N-(Cyclopropylsulfonyl)-(1R,2S)-2-vinyl-1-aminocyclopropane-1-carboxamide p-toluenesulfonate
Identifiers:
SMILES:
C=C[C@@H]1C[C@]1(N)C(O)=NS(=O)(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChI:
InChI=1S/C9H14N2O3S.C7H8O3S/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h2,6-7H,1,3-5,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t6-,9-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 402.49 g/mol | CAS Common Chemistry |
| 402.4940000000001 g/mol | RDKit | |
| 402.0919284239999 g/mol | RDKit | |
| Canonical SMILES | O=C(NS(=O)(=O)C1CC1)C2(N)CC2C=C.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O3S.C7H8O3S/c1-2-6-5-9(6,10)8(12)11-15(13,14)7-3-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h2,6-7H,1,3-5,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t6-,9-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WILXYULVXUTJDF-SOWVLMPRSA-N | CAS Common Chemistry |
| Name | Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.11999999999998 Ų | RDKit |
| LogP | 1.5802200000000006 | RDKit |
| Molar Refractivity | 98.22160000000004 | RDKit |
