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Benzenesulfonic Acid, 2,4-Dimethyl-, Sodium Salt (1:1)
CAS: 827-21-4 | C8H10NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827-21-4
Molecular Formula:
C8H10NaO3S
Molecular Mass:
209.22 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 2,4-Dimethyl-, Sodium Salt (1:1)
Benzenesulfonic acid, 2,4-dimethyl-, sodium salt (1:1)
2,4-Xylenesulfonic acid, sodium salt
Benzenesulfonic acid, 2,4-dimethyl-, sodium salt
Sodium m-xylene-4-sulfonate
Sodium 2,4-xylenesulfonate
Sodium 2,4-dimethylbenzenesulfonate
m-Xylene-4-sulfonic acid sodium salt
Sodium 1,3-dimethyl-4-benzenesulfonate
SXA 60 sodium salt
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)c(C)c1.[Na]
InChI:
InChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);
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 | 209.22 g/mol | CAS Common Chemistry |
| 209.222 g/mol | RDKit | |
| 209.02483446 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=RWUJQMPBLUSXBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2,4-dimethyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.16934 | RDKit |
| Molar Refractivity | 51.484600000000015 | RDKit |
