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Sodium P-Toluenesulfonate
CAS: 657-84-1 | C7H8NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
657-84-1
Molecular Formula:
C7H8NaO3S
Molecular Mass:
195.20 g/mol
Names and Synonyms:
Sodium P-Toluenesulfonate
Benzenesulfonic acid, 4-methyl-, sodium salt (1:1)
p-Toluenesulfonic acid, sodium salt
Benzenesulfonic acid, 4-methyl-, sodium salt
Sodium tosylate
Sodium p-toluenesulfonate
Sodium p-tolyl sulfonate
Sodium 4-toluenesulfonate
Sodium p-methylbenzenesulfonate
4-Toluenesulfonic acid sodium salt
Sodium 4-methylbenzenesulfonate
Eltesol ST 90
Sodium toluenesulfonate
Pilot STS 32
Toluenesulfonic acid sodium salt
Cyclophil STS 70
Eltesol ST 34
4-Methylbenzenesulfonic acid sodium salt
Naxonate ST
Taycatox N 3000
Sodium p-toluensulfonate
Chemguard NATS
Sodium methylbenzenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.[Na]
InChI:
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.20 g/mol | CAS Common Chemistry |
| 195.19500000000002 g/mol | RDKit | |
| 195.009184396 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_p-toluenesulfonate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=CUYTYLVEYFUAAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.86092 | RDKit |
| Molar Refractivity | 46.74760000000001 | RDKit |
