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Molecule
Benzenesulfonic Acid, 2,4-Dimethyl-, Sodium Salt (1:1)
CAS: 827-21-4 · C8H10NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 827-21-4
- Molecular Formula
- C8H10NaO3S
- Molecular Mass
- 209.22 g/mol
Identifiers
CAS Registry Number
827-21-4
SMILES
Cc1ccc(S(=O)(=O)O)c(C)c1.[Na]
InChI Key
RWUJQMPBLUSXBK-UHFFFAOYSA-N
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);
Names and Synonyms
- Benzenesulfonic Acid, 2,4-Dimethyl-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 2,4-dimethyl-, sodium salt (1:1) Synonym
- 2,4-Xylenesulfonic acid, sodium salt Synonym
- Benzenesulfonic acid, 2,4-dimethyl-, sodium salt Synonym
- Sodium m-xylene-4-sulfonate Synonym
- Sodium 2,4-xylenesulfonate Synonym
- Sodium 2,4-dimethylbenzenesulfonate Synonym
- m-Xylene-4-sulfonic acid sodium salt Synonym
- Sodium 1,3-dimethyl-4-benzenesulfonate Synonym
- SXA 60 sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.22 g/mol | CAS Common Chemistry |
| 209.222 g/mol | RDKit | |
| 210.223 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.16934 | RDKit |
| 1.1693 | RDKit | |
| Molar Refractivity | 51.484600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 209.02483446 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 209.22 g/mol. Edit any field — others recompute live.
