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Molecule
2,5-Dimethylbenzenesulfonic Acid
CAS: 609-54-1 · C8H10O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-54-1
- Molecular Formula
- C8H10O3S
- Molecular Mass
- 186.23 g/mol
Identifiers
CAS Registry Number
609-54-1
SMILES
Cc1ccc(C)c(S(=O)(=O)O)c1
InChI Key
IRLYGRLEBKCYPY-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
Names and Synonyms
- 2,5-Dimethylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2,5-dimethyl- Synonym
- 2,5-Xylenesulfonic acid Synonym
- 2,5-Dimethylbenzenesulfonic acid Synonym
- p-Xylene-2-sulfonic acid Synonym
- p-Xylenesulfonic acid Synonym
- 2,5-Dimethylbenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.23 g/mol | CAS Common Chemistry |
| 186.232 g/mol | RDKit | |
| 186.225 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IRLYGRLEBKCYPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5501400000000003 | RDKit |
| 1.5501 | RDKit | |
| Molar Refractivity | 45.73060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 186.03506518 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 186.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3S.
