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Molecule
Sodium P-Toluenesulfonate
CAS: 657-84-1 · C7H8NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 657-84-1
- Molecular Formula
- C7H8NaO3S
- Molecular Mass
- 195.20 g/mol
Identifiers
CAS Registry Number
657-84-1
SMILES
Cc1ccc(S(=O)(=O)O)cc1.[Na]
InChI Key
CUYTYLVEYFUAAX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);
Names and Synonyms
- Sodium P-Toluenesulfonate Synonym
- Benzenesulfonic acid, 4-methyl-, sodium salt (1:1) Synonym
- p-Toluenesulfonic acid, sodium salt Synonym
- Benzenesulfonic acid, 4-methyl-, sodium salt Synonym
- Sodium tosylate Synonym
- Sodium p-toluenesulfonate Synonym
- Sodium p-tolyl sulfonate Synonym
- Sodium 4-toluenesulfonate Synonym
- Sodium p-methylbenzenesulfonate Synonym
- 4-Toluenesulfonic acid sodium salt Synonym
- Sodium 4-methylbenzenesulfonate Synonym
- Eltesol ST 90 Synonym
- Sodium toluenesulfonate Synonym
- Pilot STS 32 Synonym
- Toluenesulfonic acid sodium salt Synonym
- Cyclophil STS 70 Synonym
- Eltesol ST 34 Synonym
- 4-Methylbenzenesulfonic acid sodium salt Synonym
- Naxonate ST Synonym
- Taycatox N 3000 Synonym
- Sodium p-toluensulfonate Synonym
- Chemguard NATS Synonym
- Sodium methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.20 g/mol | CAS Common Chemistry |
| 195.19500000000002 g/mol | RDKit | |
| 195.195 g/mol | RDKit | |
| 196.196 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.86092 | RDKit |
| 0.8609 | RDKit | |
| Molar Refractivity | 46.74760000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 195.009184396 g/mol | RDKit |
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
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MW = 195.20 g/mol. Edit any field — others recompute live.
