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Molecule
N-Butyl-4-Methylbenzenesulfonamide
CAS: 1907-65-9 · C11H17NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1907-65-9
- Molecular Formula
- C11H17NO2S
- Molecular Mass
- 227.33 g/mol
Identifiers
CAS Registry Number
1907-65-9
SMILES
CCCCNS(=O)(=O)c1ccc(C)cc1
InChI Key
RQUXYBHREKXNKT-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
Names and Synonyms
- N-Butyl-4-Methylbenzenesulfonamide Common Name
- Benzenesulfonamide, N-butyl-4-methyl- Synonym
- p-Toluenesulfonamide, N-butyl- Synonym
- N-Butyl-4-methylbenzenesulfonamide Synonym
- N-Tosylbutylamine Synonym
- N-Butyl-p-toluenesulfonamide Synonym
- N-Butyl-p-toluenesulfoneamide Synonym
- NSC 2180 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.33 g/mol | CAS Common Chemistry |
| 227.32899999999998 g/mol | RDKit | |
| 227.329 g/mol | RDKit | |
| 227.322 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NCCCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQUXYBHREKXNKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | N-Butyl-4-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.0734200000000005 | RDKit |
| 2.0734 | RDKit | |
| Molar Refractivity | 61.27550000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 227.097999784 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.
External Resources
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MW = 227.33 g/mol. Edit any field — others recompute live.
