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4,4′-Diaminodiphenylamine-2-Sulfonic Acid
CAS: 119-70-0 | C12H13N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-70-0
Molecular Formula:
C12H13N3O3S
Molecular Mass:
279.32 g/mol
Names and Synonyms:
4,4′-Diaminodiphenylamine-2-Sulfonic Acid
Benzenesulfonic acid, 5-amino-2-[(4-aminophenyl)amino]-
Benzenesulfonic acid, 5-amino-2-(p-aminoanilino)-
5-Amino-2-[(4-aminophenyl)amino]benzenesulfonic acid
5-Amino-2-(p-aminoanilino)benzenesulfonic acid
6-(p-Aminoanilino)metanilic acid
4-(p-Aminoanilino)-3-sulfo-1-aminobenzene
4-(p-Aminoanilino)-3-sulfoaniline
4,4′-Diaminodiphenylamine-2-sulfonic acid
4,4′-Diamino-2-sulfodiphenylamine
5-Amino-2-(4-aminophenylamino)benzenesulfonic acid
NSC 4706
NSC 5622
MAC 0021939
Identifiers:
SMILES:
Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChI:
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)
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 | 279.32 g/mol | CAS Common Chemistry |
| 279.32099999999997 g/mol | RDKit | |
| 279.06776227600005 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1NC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=VKURVCNKVWKGLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′-Diaminodiphenylamine-2-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.43999999999998 Ų | RDKit |
| LogP | 1.8413000000000002 | RDKit |
| Molar Refractivity | 74.80610000000001 | RDKit |
