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4,6-Diamino-1,3-Benzenedisulfonic Acid
CAS: 137-50-8 | C6H8N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137-50-8
Molecular Formula:
C6H8N2O6S2
Molecular Mass:
268.27 g/mol
Names and Synonyms:
4,6-Diamino-1,3-Benzenedisulfonic Acid
1,3-Benzenedisulfonic acid, 4,6-diamino-
m-Benzenedisulfonic acid, 4,6-diamino-
4,6-Diamino-1,3-benzenedisulfonic acid
4,6-Diamino-m-benzenedisulfonic acid
1,3-Phenylenediamine-4,6-disulfonic acid
1,3-Diamino-4,6-benzenedisulfonic acid
2,4-Diamino-1,5-benzenedisulfonic acid
4,6-Disulfo-1,3-diaminobenzene
4,6-Disulfo-1,3-phenylenediamine
Identifiers:
SMILES:
Nc1cc(N)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChI:
InChI=1S/C6H8N2O6S2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14)
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 | 268.27 g/mol | CAS Common Chemistry |
| 268.272 g/mol | RDKit | |
| 267.982377976 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(C(N)=CC1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O6S2/c7-3-1-4(8)6(16(12,13)14)2-5(3)15(9,10)11/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YADSWTKOIHUSDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Diamino-1,3-benzenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.78 Ų | RDKit |
| LogP | -0.6555999999999997 | RDKit |
| Molar Refractivity | 54.896 | RDKit |
