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Molecule
Sodium 2,4-Dinitrobenzenesulfonate
CAS: 885-62-1 · C6H4N2NaO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885-62-1
- Molecular Formula
- C6H4N2NaO7S
- Molecular Mass
- 271.16 g/mol
Identifiers
CAS Registry Number
885-62-1
SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.[Na]
InChI Key
YBUDIIJTXCIQSP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O7S.Na/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
- Sodium 2,4-Dinitrobenzenesulfonate Systematic Name
- Benzenesulfonic acid, 2,4-dinitro-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 2,4-dinitro-, sodium salt Synonym
- Sodium 2,4-dinitrobenzenesulfonate Synonym
- 2,4-Dinitrobenzenesulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.16 g/mol | CAS Common Chemistry |
| 271.162 g/mol | RDKit | |
| 272.163 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(C(=C1)N(=O)=O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O7S.Na/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=YBUDIIJTXCIQSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2,4-dinitrobenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 0.36889999999999995 | RDKit |
| 0.3689 | RDKit | |
| Molar Refractivity | 55.3194 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.96369074800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 271.16 g/mol. Edit any field — others recompute live.
