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Molecule
Cyclopropanecarboxamide, 1-Amino-N-(Cyclopropylsulfonyl)-2-Ethenyl-, (1R,2S)-, 4-Methylbenzenesulfonate (1:1)
CAS: 1028252-16-5 · C16H22N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1028252-16-5
- Molecular Formula
- C16H22N2O6S2
- Molecular Mass
- 402.49 g/mol
Identifiers
CAS Registry Number
1028252-16-5
SMILES
C=C[C@@H]1C[C@]1(N)C(O)=NS(=O)(=O)C1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChI Key
WILXYULVXUTJDF-SOWVLMPRSA-N
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
Names and Synonyms
- Cyclopropanecarboxamide, 1-Amino-N-(Cyclopropylsulfonyl)-2-Ethenyl-, (1R,2S)-, 4-Methylbenzenesulfonate (1:1) Systematic Name
- Cyclopropanecarboxamide, 1-amino-N-(cyclopropylsulfonyl)-2-ethenyl-, (1R,2S)-, 4-methylbenzenesulfonate (1:1) Synonym
- N-(Cyclopropylsulfonyl)-(1R,2S)-2-vinyl-1-aminocyclopropane-1-carboxamide p-toluenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.49 g/mol | CAS Common Chemistry |
| 402.4940000000001 g/mol | RDKit | |
| 402.494 g/mol | RDKit | |
| 402.48 g/mol | chempirical lib | |
| 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 |
| 147.12 Ų | RDKit | |
| LogP | 1.5802200000000006 | RDKit |
| 1.5802 | RDKit | |
| Molar Refractivity | 98.22160000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 402.0919284239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 402.49 g/mol. Edit any field — others recompute live.
