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Molecule
2,4-Dinitrobenzenesulfonic Acid
CAS: 89-02-1 · C6H4N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-02-1
- Molecular Formula
- C6H4N2O7S
- Molecular Mass
- 248.17 g/mol
Identifiers
CAS Registry Number
89-02-1
SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChI Key
OVOJUAKDTOOXRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
Names and Synonyms
- 2,4-Dinitrobenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 2,4-dinitro- Synonym
- 2,4-Dinitrobenzenesulfonic acid Synonym
- NSC 152110 Synonym
- NSC 163960 Synonym
- 2,4-Dinitrophenylsulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.17 g/mol | CAS Common Chemistry |
| 248.17199999999997 g/mol | RDKit | |
| 248.172 g/mol | RDKit | |
| 248.165 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)N(=O)=O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OVOJUAKDTOOXRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 140.65 Ų | RDKit |
| LogP | 0.7497 | RDKit |
| Molar Refractivity | 49.565400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.97392146800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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 = 248.17 g/mol. Edit any field — others recompute live.
