Back to Search
Sodium 2,4-Diaminobenzenesulfonate
CAS: 3177-22-8 | C6H8N2NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3177-22-8
Molecular Formula:
C6H8N2NaO3S
Molecular Mass:
211.20 g/mol
Names and Synonyms:
Sodium 2,4-Diaminobenzenesulfonate
Benzenesulfonic acid, 2,4-diamino-, sodium salt (1:1)
Benzenesulfonic acid, 2,4-diamino-, monosodium salt
Benzenesulfonic acid, 2,4-diamino-, sodium salt
Sodium m-phenylenediamine-4-sulfonate
1,3-Phenylenediamine-4-sulfonic acid sodium salt
Sodium 1,3-phenylenediamine-4-sulfonate
Sodium 2,4-diaminobenzenesulfonate
2,4-Diaminobenzenesulfonic acid monosodium salt
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)c(N)c1.[Na]
InChI:
InChI=1S/C6H8N2O3S.Na/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);
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 | 211.20 g/mol | CAS Common Chemistry |
| 211.198 g/mol | RDKit | |
| 211.015332396 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3S.Na/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBCZEFDYNLRQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2,4-diaminobenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41 Ų | RDKit |
| LogP | -0.2831000000000001 | RDKit |
| Molar Refractivity | 50.83539999999999 | RDKit |
