Back to Search
Benzenesulfonic Acid, 2-Amino-5-Nitro-, Sodium Salt (1:1)
CAS: 30693-53-9 | C6H6N2NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30693-53-9
Molecular Formula:
C6H6N2NaO5S
Molecular Mass:
241.18 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 2-Amino-5-Nitro-, Sodium Salt (1:1)
Benzenesulfonic acid, 2-amino-5-nitro-, sodium salt (1:1)
Benzenesulfonic acid, 2-amino-5-nitro-, monosodium salt
Sodium 2-amino-5-nitrobenzenesulfonate
2-Amino-5-nitrobenzenesulfonic acid sodium salt
Sodium 4-nitroaniline-2-sulfonate
4-Nitroaniline-2-sulfonic acid sodium salt
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na]
InChI:
InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/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=C(N)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,7H2,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=VFJSGZNHKDLAFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2-amino-5-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 | 123.52999999999999 Ų | RDKit |
| LogP | 0.04289999999999988 | RDKit |
| Molar Refractivity | 53.077400000000004 | RDKit |
