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Molecule
N-Cyclohexyl-4-Toluenesulfonamide
CAS: 80-30-8 · C13H19NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-30-8
- Molecular Formula
- C13H19NO2S
- Molecular Mass
- 253.37 g/mol
Identifiers
CAS Registry Number
80-30-8
SMILES
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI Key
DKYVVNLWACXMDW-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3
Names and Synonyms
- N-Cyclohexyl-4-Toluenesulfonamide Common Name
- Benzenesulfonamide, N-cyclohexyl-4-methyl- Synonym
- p-Toluenesulfonamide, N-cyclohexyl- Synonym
- N-Cyclohexyl-4-methylbenzenesulfonamide Synonym
- N-Cyclohexyl-p-toluenesulfonamide Synonym
- Santicizer 1H Synonym
- N-Cyclohexyl-4-toluenesulfonamide Synonym
- (Tosylamino)cyclohexane Synonym
- N-Cyclohexyl-4-methylphenylsulfonamide Synonym
- NSC 14856 Synonym
- NSC 48143 Synonym
- Topcizer 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.37 g/mol | CAS Common Chemistry |
| 253.36699999999996 g/mol | RDKit | |
| 253.367 g/mol | RDKit | |
| 253.36 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1CCCCC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKYVVNLWACXMDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.5-88.0 °C | CAS Common Chemistry |
| Name | N-Cyclohexyl-4-toluenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.606020000000001 | RDKit |
| 2.606 | RDKit | |
| Molar Refractivity | 68.37350000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 253.113649848 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 = 253.37 g/mol. Edit any field — others recompute live.
