Back to Search
Sodium 2,4-Dinitrobenzenesulfonate
CAS: 885-62-1 | C6H4N2NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885-62-1
Molecular Formula:
C6H4N2NaO7S
Molecular Mass:
271.16 g/mol
Names and Synonyms:
Sodium 2,4-Dinitrobenzenesulfonate
Benzenesulfonic acid, 2,4-dinitro-, sodium salt (1:1)
Benzenesulfonic acid, 2,4-dinitro-, sodium salt
Sodium 2,4-dinitrobenzenesulfonate
2,4-Dinitrobenzenesulfonic acid sodium salt
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.16 g/mol | CAS Common Chemistry |
| 271.162 g/mol | RDKit | |
| 270.96369074800003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.3194 | RDKit |
