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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
Identifiers
CAS Registry Number
3177-22-8
SMILES
Nc1ccc(S(=O)(=O)O)c(N)c1.[Na]
InChI Key
ZSBCZEFDYNLRQQ-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium 2,4-Diaminobenzenesulfonate Systematic Name
- Benzenesulfonic acid, 2,4-diamino-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 2,4-diamino-, monosodium salt Synonym
- Benzenesulfonic acid, 2,4-diamino-, sodium salt Synonym
- Sodium m-phenylenediamine-4-sulfonate Synonym
- 1,3-Phenylenediamine-4-sulfonic acid sodium salt Synonym
- Sodium 1,3-phenylenediamine-4-sulfonate Synonym
- Sodium 2,4-diaminobenzenesulfonate Synonym
- 2,4-Diaminobenzenesulfonic acid monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.20 g/mol | CAS Common Chemistry |
| 211.198 g/mol | RDKit | |
| 212.199 g/mol | chempirical lib | |
| 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 |
| -0.2831 | RDKit | |
| Molar Refractivity | 50.83539999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.015332396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
