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1-Tosylpyrrole
CAS: 17639-64-4 | C11H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17639-64-4
Molecular Formula:
C11H11NO2S
Molecular Mass:
221.28 g/mol
Names and Synonyms:
1-Tosylpyrrole
1H-Pyrrole, 1-[(4-methylphenyl)sulfonyl]-
Pyrrole, 1-(p-tolylsulfonyl)-
1-[(4-Methylphenyl)sulfonyl]-1H-pyrrole
1-(p-Tolylsulfonyl)pyrrole
1-(p-Tolylsulfonyl)-1H-pyrrole
N-Tosylpyrrole
1-Tosylpyrrole
1-(4-Methylphenylsulfonyl)pyrrole
1-[(4-Methylphenyl)sulfonyl]-1H-pyrrole
1-(p-Toluenesulfonyl)-1H-pyrrole
N-p-Toluenesulfonylpyrrole
1-(p-Tosyl)-1H-pyrrole
1-(4-Methylbenzenesulfonyl)-1H-pyrrole
1-(Toluene-4-sulfonyl)-1H-pyrrole
1-Tosyl-1H-pyrrole
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)n2cccc2)cc1
InChI:
InChI=1S/C11H11NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-9H,1H3
Key Properties
Melting Point
134 °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 | 221.28 g/mol | CAS Common Chemistry |
| 221.28100000000003 g/mol | RDKit | |
| 221.051049592 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXWIEWFMRVJGNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 1-Tosylpyrrole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.07 Ų | RDKit |
| LogP | 2.03352 | RDKit |
| Molar Refractivity | 58.19480000000003 | RDKit |
