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Molecule
2,4,6-Trimethylbenzenesulfonic Acid
CAS: 3453-83-6 · C9H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3453-83-6
- Molecular Formula
- C9H12O3S
- Molecular Mass
- 200.26 g/mol
Identifiers
CAS Registry Number
3453-83-6
SMILES
Cc1cc(C)c(S(=O)(=O)O)c(C)c1
InChI Key
LXFQSRIDYRFTJW-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3S/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
- 2,4,6-Trimethylbenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 2,4,6-trimethyl- Synonym
- 2-Mesitylenesulfonic acid Synonym
- 2,4,6-Trimethylbenzenesulfonic acid Synonym
- Mesitylenesulfonic acid Synonym
- Mesitylsulfonic acid Synonym
- NSC 5233 Synonym
- 2,4,6-Trimethylbenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.259 g/mol | RDKit | |
| 200.252 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3S/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=LXFQSRIDYRFTJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzenesulfonic acid | 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 | 1.8585600000000002 | RDKit |
| 1.8586 | RDKit | |
| Molar Refractivity | 50.467600000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 200.050715244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 200.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3S.
