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N-Tosyl-2,5-Dihydropyrrole
CAS: 16851-72-2 | C11H13NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16851-72-2
Molecular Formula:
C11H13NO2S
Molecular Mass:
223.30 g/mol
Names and Synonyms:
N-Tosyl-2,5-Dihydropyrrole
1H-Pyrrole, 2,5-dihydro-1-[(4-methylphenyl)sulfonyl]-
3-Pyrroline, 1-(p-tolylsulfonyl)-
2,5-Dihydro-1-[(4-methylphenyl)sulfonyl]-1H-pyrrole
N-Tosyl-2,5-dihydropyrrole
1-(p-Toluenesulfonyl)-2,5-dihydropyrrole
2,5-Dihydro-1-(4-methylphenylsulfonyl)-1H-pyrrole
2,5-Dihydro-N-(4-methylphenylsulfonyl)-1H-pyrrole
N-p-Toluenesulfonyl-3-pyrroline
N-Tosyl-3-pyrroline
N-Tosylpyrroline
1-(Toluene-4-sulfonyl)-2,5-dihydro-1H-pyrrole
1-[(4-Methylphenyl)sulfonyl]-2,5-dihydro-1H-pyrrole
1-Tosyl-2,5-dihydropyrrole
2,5-Dihydro-1-tosyl-1H-pyrrole
1-(p-Toluenesulfonyl)-2,5-dihydropyrole
1-(4-Methylphenylsulfonyl)-2,5-dihydropyrrole
1-Tosyl-2,5-dihydro-1H-pyrrole
2,5-Dihydro-1-tosylpyrrole
1-Tosyl-3-pyrroline
1-(4-Methylbenzenesulfonyl)-2,5-dihydro-1H-pyrrole
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)N2CC=CC2)cc1
InChI:
InChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-7H,8-9H2,1H3
Key Properties
Melting Point
129.5-130.5 °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 | 223.30 g/mol | CAS Common Chemistry |
| 223.297 g/mol | RDKit | |
| 223.066699656 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N2CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-7H,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNYMIBRUQCUASP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5-130.5 °C | CAS Common Chemistry |
| Name | N-Tosyl-2,5-dihydropyrrole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 1.55552 | RDKit |
| Molar Refractivity | 59.077800000000025 | RDKit |
