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2-Amino-1,4-Benzenedisulfonic Acid
CAS: 98-44-2 | C6H7NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-44-2
Molecular Formula:
C6H7NO6S2
Molecular Mass:
253.26 g/mol
Names and Synonyms:
2-Amino-1,4-Benzenedisulfonic Acid
1,4-Benzenedisulfonic acid, 2-amino-
p-Benzenedisulfonic acid, 2-amino-
2-Amino-1,4-benzenedisulfonic acid
2-Amino-p-benzenedisulfonic acid
2-Amino-1,4-disulfobenzene
Aniline-2,5-disulfonic acid
2,5-Disulfo-1-aminobenzene
2,5-Disulfoaniline
4-Sulfometanilic acid
1-Anilino-2,5-disulfonic acid
1-Amino-2,5-benzenedisulfonic acid
6-Aminobenzene-1,4-disulfonic acid
NSC 5580
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChI:
InChI=1S/C6H7NO6S2/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)
Key Properties
Melting Point
198-199 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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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 | 253.26 g/mol | CAS Common Chemistry |
| 253.257 g/mol | RDKit | |
| 252.971478944 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C(N)=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO6S2/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=LDCCBULMAFILCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-1,4-benzenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | -0.23779999999999984 | RDKit |
| Molar Refractivity | 50.4836 | RDKit |
