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Benzenesulfonic Acid, 4-Amino-3-Nitro-, Sodium Salt (1:1)
CAS: 5042-33-1 | C6H6N2NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5042-33-1
Molecular Formula:
C6H6N2NaO5S
Molecular Mass:
241.18 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 4-Amino-3-Nitro-, Sodium Salt (1:1)
Benzenesulfonic acid, 4-amino-3-nitro-, sodium salt (1:1)
Benzenesulfonic acid, 4-amino-3-nitro-, monosodium salt
Sulfanilic acid, 3-nitro-, sodium salt
Sodium 2-nitroaniline-4-sulfonate
Sodium 3-nitro-4-aminobenzenesulfonate
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].[Na]
InChI:
InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,7H2,(H,11,12,13);
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 | 241.18 g/mol | CAS Common Chemistry |
| 240.989511572 g/mol | RDKit | |
| Canonical SMILES | [Na].O=N(=O)C1=CC(=CC=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,7H2,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=GJWMPULQPLRONY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-amino-3-nitro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.53 Ų | RDKit |
| LogP | 0.04289999999999988 | RDKit |
| Molar Refractivity | 53.07739999999999 | RDKit |
