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Molecule
4,4′-Dinitro-2,2′-Stilbenedisulfonic Acid
CAS: 128-42-7 · C14H10N2O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-42-7
- Molecular Formula
- C14H10N2O10S2
- Molecular Mass
- 430.37 g/mol
Identifiers
CAS Registry Number
128-42-7
SMILES
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChI Key
UETHPMGVZHBAFB-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)
Names and Synonyms
- 4,4′-Dinitro-2,2′-Stilbenedisulfonic Acid Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-nitro- Synonym
- 2,2′-Stilbenedisulfonic acid, 4,4′-dinitro- Synonym
- 2,2′-(1,2-Ethenediyl)bis[5-nitrobenzenesulfonic acid] Synonym
- 4,4′-Dinitro-2,2′-stilbenedisulfonic acid Synonym
- Dinitrostilbenedisulfonic acid Synonym
- DNS Synonym
- DNDS Synonym
- NSC 1793 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.37 g/mol | CAS Common Chemistry |
| 430.3720000000001 g/mol | RDKit | |
| 430.372 g/mol | RDKit | |
| 430.358 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=CC2=CC=C(C=C2S(=O)(=O)O)N(=O)=O)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=UETHPMGVZHBAFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 266 °C | CAS Common Chemistry |
| Name | 4,4′-Dinitro-2,2′-stilbenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 195.01999999999995 Ų | RDKit |
| 195.02 Ų | RDKit | |
| LogP | 2.1668000000000003 | RDKit |
| 2.1668 | RDKit | |
| Molar Refractivity | 94.75000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 429.9776865199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
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MW = 430.37 g/mol. Edit any field — others recompute live.
