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Molecule
1-[(4-Methylphenyl)Sulfonyl]Piperazine
CAS: 27106-51-0 · C11H16N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27106-51-0
- Molecular Formula
- C11H16N2O2S
- Molecular Mass
- 240.33 g/mol
Identifiers
CAS Registry Number
27106-51-0
SMILES
Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
InChI Key
VHFDYFUMWJSVCA-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
Names and Synonyms
- 1-[(4-Methylphenyl)Sulfonyl]Piperazine Systematic Name
- Piperazine, 1-[(4-methylphenyl)sulfonyl]- Synonym
- Piperazine, 1-(p-tolylsulfonyl)- Synonym
- 1-[(4-Methylphenyl)sulfonyl]piperazine Synonym
- N-Toluenesulfonylpiperazine Synonym
- N-(p-Toluenesulfonyl)piperazine Synonym
- N-(p-Tolylsulfonyl)piperazine Synonym
- 1-(p-Tolylsulfonyl)piperazine Synonym
- 1-(p-Tosyl)piperazine Synonym
- 1-Tosylpiperazine Synonym
- 1-(4-Methylphenyl)sulfonyl-2,3,5,6-tetrahydropyrazine Synonym
- 1-(Toluene-4-sulfonyl)-piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.33 g/mol | CAS Common Chemistry |
| 240.32799999999997 g/mol | RDKit | |
| 240.328 g/mol | RDKit | |
| 240.321 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHFDYFUMWJSVCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 1-[(4-Methylphenyl)sulfonyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.410000000000004 Ų | RDKit |
| 49.41 Ų | RDKit | |
| LogP | 0.5889199999999997 | RDKit |
| 0.5889 | RDKit | |
| Molar Refractivity | 62.80750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 240.093248752 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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40
20
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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 = 240.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O2S.
