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Benzenesulfonic Acid, 2,4,6-Trimethyl-, Sodium Salt (1:1)
CAS: 6148-75-0 | C9H12NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6148-75-0
Molecular Formula:
C9H12NaO3S
Molecular Mass:
223.25 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 2,4,6-Trimethyl-, Sodium Salt (1:1)
Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt (1:1)
2-Mesitylenesulfonic acid, sodium salt
Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt
Sodium mesitylenesulfonate
Sodium 2,4,6-trimethylbenzenesulfonate
Sodium 2-mesitylenesulfonate
Identifiers:
SMILES:
Cc1cc(C)c(S(=O)(=O)O)c(C)c1.[Na]
InChI:
InChI=1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12);
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 | 223.25 g/mol | CAS Common Chemistry |
| 223.249 g/mol | RDKit | |
| 223.040484524 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=ZUUNGHDXMBZQIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.4777600000000002 | RDKit |
| Molar Refractivity | 56.221600000000024 | RDKit |
