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2,5-Diaminobenzenesulfonic Acid
CAS: 88-45-9 | C6H8N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-45-9
Molecular Formula:
C6H8N2O3S
Molecular Mass:
188.21 g/mol
Names and Synonyms:
2,5-Diaminobenzenesulfonic Acid
Benzenesulfonic acid, 2,5-diamino-
2,5-Diaminobenzenesulfonic acid
p-Phenylenediaminesulfonic acid
p-Phenylenediamine-2-sulfonic acid
1,4-Diaminobenzene-2-sulfonic acid
1,4-Phenylenediamine-2-sulfonic acid
1,4-Diamino-2-benzenesulfonic acid
1,4-Phenylenediamine-3-sulfonic acid
2,5-Diaminophenyl-1-sulfonic acid
2-Sulfo-1,4-phenylenediamine
2,5-Diaminobenzene-1-sulfonic acid
1,4-Diaminobenzene-3-sulfonic acid
Identifiers:
SMILES:
Nc1ccc(N)c(S(=O)(=O)O)c1
InChI:
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
Key Properties
Melting Point
>309 °C @ Solvent: Water
CAS Common Chemistry
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 | 188.21 g/mol | CAS Common Chemistry |
| 188.20800000000003 g/mol | RDKit | |
| 188.025563116 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HEAHMJLHQCESBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >309 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,5-Diaminobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41000000000001 Ų | RDKit |
| LogP | 0.09770000000000012 | RDKit |
| Molar Refractivity | 45.0814 | RDKit |
