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Molecule
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
Identifiers
CAS Registry Number
17639-64-4
SMILES
Cc1ccc(S(=O)(=O)n2cccc2)cc1
InChI Key
OXWIEWFMRVJGNY-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-9H,1H3
Names and Synonyms
- 1-Tosylpyrrole Synonym
- 1H-Pyrrole, 1-[(4-methylphenyl)sulfonyl]- Synonym
- Pyrrole, 1-(p-tolylsulfonyl)- Synonym
- 1-[(4-Methylphenyl)sulfonyl]-1H-pyrrole Synonym
- 1-(p-Tolylsulfonyl)pyrrole Synonym
- 1-(p-Tolylsulfonyl)-1H-pyrrole Synonym
- N-Tosylpyrrole Synonym
- 1-Tosylpyrrole Synonym
- 1-(4-Methylphenylsulfonyl)pyrrole Synonym
- 1-[(4-Methylphenyl)sulfonyl]-1H-pyrrole Synonym
- 1-(p-Toluenesulfonyl)-1H-pyrrole Synonym
- N-p-Toluenesulfonylpyrrole Synonym
- 1-(p-Tosyl)-1H-pyrrole Synonym
- 1-(4-Methylbenzenesulfonyl)-1H-pyrrole Synonym
- 1-(Toluene-4-sulfonyl)-1H-pyrrole Synonym
- 1-Tosyl-1H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.28 g/mol | CAS Common Chemistry |
| 221.28100000000003 g/mol | RDKit | |
| 221.281 g/mol | RDKit | |
| 222.282 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 2.0335 | RDKit | |
| 2.1 | chempirical lib | |
| Molar Refractivity | 58.19480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| Exact Mass | 221.051049592 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 |
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200 ppm
180
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140
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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.
External Resources
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MW = 221.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO2S.
