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1,4-Benzenedisulfonic Acid, 2-Amino-, Sodium Salt (1:1)
CAS: 24605-36-5 | C6H7NNaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24605-36-5
Molecular Formula:
C6H7NNaO6S2
Molecular Mass:
276.25 g/mol
Names and Synonyms:
1,4-Benzenedisulfonic Acid, 2-Amino-, Sodium Salt (1:1)
1,4-Benzenedisulfonic acid, 2-amino-, sodium salt (1:1)
p-Benzenedisulfonic acid, 2-amino-, monosodium salt
1,4-Benzenedisulfonic acid, 2-amino-, monosodium salt
2-Aminobenzene-1,4-sulfonic acid monosodium salt
2-Aminobenzene-1,4-disulfonic acid monosodium salt
Monosodium aniline-2,5-disulfonate
2,5-Disulfoaniline monosodium salt
Aniline-2,5-disulfonic acid monosodium salt
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[Na]
InChI:
InChI=1S/C6H7NO6S2.Na/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(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 | 276.25 g/mol | CAS Common Chemistry |
| 276.247 g/mol | RDKit | |
| 275.96124822400003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C(N)=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO6S2.Na/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13;/h1-3H,7H2,(H,8,9,10)(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=BAHMPEMONSMYRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenedisulfonic acid, 2-amino-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.76 Ų | RDKit |
| LogP | -0.6185999999999996 | RDKit |
| Molar Refractivity | 56.2376 | RDKit |
