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Molecule
2-Methyl-5-Nitrobenzenesulfonic Acid
CAS: 121-03-9 · C7H7NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-03-9
- Molecular Formula
- C7H7NO5S
- Molecular Mass
- 217.20 g/mol
Identifiers
CAS Registry Number
121-03-9
SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChI Key
ZDTXQHVBLWYPHS-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
Names and Synonyms
- 2-Methyl-5-Nitrobenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 2-methyl-5-nitro- Synonym
- o-Toluenesulfonic acid, 5-nitro- Synonym
- 2-Methyl-5-nitrobenzenesulfonic acid Synonym
- p-Nitrotoluene-o-sulfonic acid Synonym
- PNTOS Synonym
- 4-Nitro-2-toluenesulfonic acid Synonym
- 5-Nitro-o-toluenesulfonic acid Synonym
- 5-Nitro-2-methylbenzenesulfonic acid Synonym
- NSC 9580 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.20 g/mol | CAS Common Chemistry |
| 217.202 g/mol | RDKit | |
| 217.195 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDTXQHVBLWYPHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.51 Ų | RDKit |
| LogP | 1.1499199999999998 | RDKit |
| 1.1499 | RDKit | |
| Molar Refractivity | 47.64800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 217.004493324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 217.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO5S.
