Back to Search
Molecule
P-Toluenesulfonamide
CAS: 70-55-3 · C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70-55-3
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
70-55-3
SMILES
Cc1ccc(S(N)(=O)=O)cc1
InChI Key
LMYRWZFENFIFIT-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
Names and Synonyms
- P-Toluenesulfonamide Common Name
- Benzenesulfonamide, 4-methyl- Synonym
- p-Toluenesulfonamide Synonym
- 4-Methylbenzenesulfonamide Synonym
- p-Tosylamide Synonym
- p-Methylbenzenesulfonamide Synonym
- Toluene-4-sulfonamide Synonym
- p-Tolylsulfonamide Synonym
- Tolylsulfonamide Synonym
- Tosylamide Synonym
- Plasticizer 15 Synonym
- 4-Tolylsulfonamide Synonym
- Uniplex 173 Synonym
- 4-Methylphenylsulfonamide Synonym
- NSC 9908 Synonym
- Topcizer 1S Synonym
- 4-Methylbenzene-1-sulfonamide Synonym
- 4-Methylbenzensulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22100000000003 g/mol | RDKit | |
| 171.221 g/mol | RDKit | |
| 171.214 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LMYRWZFENFIFIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 0.6424200000000002 | RDKit |
| 0.6424 | RDKit | |
| Molar Refractivity | 42.55220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.035399528 g/mol | RDKit |
| Boiling Point | 214 °C @ 9.98 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
