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4,4′-Diaminobenzenesulfonanilide
CAS: 16803-97-7 | C12H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16803-97-7
Molecular Formula:
C12H13N3O2S
Molecular Mass:
263.32 g/mol
Names and Synonyms:
4,4′-Diaminobenzenesulfonanilide
Benzenesulfonamide, 4-amino-N-(4-aminophenyl)-
Sulfanilanilide, 4′-amino-
4-Amino-N-(4-aminophenyl)benzenesulfonamide
p-Aminobenzenesulfanilamide
4,4′-Diaminodiphenyl sulfonamide
4,4′-Diaminobenzenesulfonanilide
N1-p-Aminophenylsulfanilamide
N-(4-Aminophenyl)-4-aminobenzenesulfonamide
4,4′-Diaminosulfanilide
DASA
Identifiers:
SMILES:
Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChI:
InChI=1S/C12H13N3O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,13-14H2
Key Properties
Melting Point
138 °C
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 | 263.32 g/mol | CAS Common Chemistry |
| 263.322 g/mol | RDKit | |
| 263.072847656 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LWOAIKNLRVQTFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 4,4′-Diaminobenzenesulfonanilide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.21 Ų | RDKit |
| LogP | 1.6518000000000004 | RDKit |
| Molar Refractivity | 72.51730000000002 | RDKit |
