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Molecule
Benzenesulfonic Acid, 2,4,6-Trimethyl-, Sodium Salt (1:1)
CAS: 6148-75-0 · C9H12NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6148-75-0
- Molecular Formula
- C9H12NaO3S
- Molecular Mass
- 223.25 g/mol
Identifiers
CAS Registry Number
6148-75-0
SMILES
Cc1cc(C)c(S(=O)(=O)O)c(C)c1.[Na]
InChI Key
ZUUNGHDXMBZQIK-UHFFFAOYSA-N
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);
Names and Synonyms
- Benzenesulfonic Acid, 2,4,6-Trimethyl-, Sodium Salt (1:1) Systematic Name
- Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt (1:1) Synonym
- 2-Mesitylenesulfonic acid, sodium salt Synonym
- Benzenesulfonic acid, 2,4,6-trimethyl-, sodium salt Synonym
- Sodium mesitylenesulfonate Synonym
- Sodium 2,4,6-trimethylbenzenesulfonate Synonym
- Sodium 2-mesitylenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.25 g/mol | CAS Common Chemistry |
| 223.249 g/mol | RDKit | |
| 224.25 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.4777600000000002 | RDKit |
| 1.4778 | RDKit | |
| Molar Refractivity | 56.221600000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 223.040484524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 223.25 g/mol. Edit any field — others recompute live.
