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Molecule
N-Tosyl-2,5-Dihydropyrrole
CAS: 16851-72-2 · C11H13NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16851-72-2
- Molecular Formula
- C11H13NO2S
- Molecular Mass
- 223.30 g/mol
Identifiers
CAS Registry Number
16851-72-2
SMILES
Cc1ccc(S(=O)(=O)N2CC=CC2)cc1
InChI Key
UNYMIBRUQCUASP-UHFFFAOYSA-N
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
Names and Synonyms
- N-Tosyl-2,5-Dihydropyrrole Systematic Name
- 1H-Pyrrole, 2,5-dihydro-1-[(4-methylphenyl)sulfonyl]- Synonym
- 3-Pyrroline, 1-(p-tolylsulfonyl)- Synonym
- 2,5-Dihydro-1-[(4-methylphenyl)sulfonyl]-1H-pyrrole Synonym
- N-Tosyl-2,5-dihydropyrrole Synonym
- 1-(p-Toluenesulfonyl)-2,5-dihydropyrrole Synonym
- 2,5-Dihydro-1-(4-methylphenylsulfonyl)-1H-pyrrole Synonym
- 2,5-Dihydro-N-(4-methylphenylsulfonyl)-1H-pyrrole Synonym
- N-p-Toluenesulfonyl-3-pyrroline Synonym
- N-Tosyl-3-pyrroline Synonym
- N-Tosylpyrroline Synonym
- 1-(Toluene-4-sulfonyl)-2,5-dihydro-1H-pyrrole Synonym
- 1-[(4-Methylphenyl)sulfonyl]-2,5-dihydro-1H-pyrrole Synonym
- 1-Tosyl-2,5-dihydropyrrole Synonym
- 2,5-Dihydro-1-tosyl-1H-pyrrole Synonym
- 1-(p-Toluenesulfonyl)-2,5-dihydropyrole Synonym
- 1-(4-Methylphenylsulfonyl)-2,5-dihydropyrrole Synonym
- 1-Tosyl-2,5-dihydro-1H-pyrrole Synonym
- 2,5-Dihydro-1-tosylpyrrole Synonym
- 1-Tosyl-3-pyrroline Synonym
- 1-(4-Methylbenzenesulfonyl)-2,5-dihydro-1H-pyrrole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.30 g/mol | CAS Common Chemistry |
| 223.297 g/mol | RDKit | |
| 223.29 g/mol | chempirical lib | |
| 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 |
| 1.5555 | RDKit | |
| Molar Refractivity | 59.077800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.066699656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 223.30 g/mol. Edit any field — others recompute live.
