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Aniline-2,4-Disulfonic Acid
CAS: 137-51-9 | C6H7NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137-51-9
Molecular Formula:
C6H7NO6S2
Molecular Mass:
253.26 g/mol
Names and Synonyms:
Aniline-2,4-Disulfonic Acid
1,3-Benzenedisulfonic acid, 4-amino-
m-Benzenedisulfonic acid, 4-amino-
4-Amino-1,3-benzenedisulfonic acid
4-Amino-m-benzenedisulfonic acid
Aniline-2,4-disulfonic acid
1-Amino-2,4-benzenedisulfonic acid
2-Aminobenzene-1,5-disulfonic acid
6-Amino-1,3-benzenedisulfonic acid
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChI:
InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(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 | 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(N)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IMUUNYPYNWXUBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aniline-2,4-disulfonic 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 |
