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Molecule
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
Identifiers
CAS Registry Number
16803-97-7
SMILES
Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChI Key
LWOAIKNLRVQTFT-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Diaminobenzenesulfonanilide Systematic Name
- Benzenesulfonamide, 4-amino-N-(4-aminophenyl)- Synonym
- Sulfanilanilide, 4′-amino- Synonym
- 4-Amino-N-(4-aminophenyl)benzenesulfonamide Synonym
- p-Aminobenzenesulfanilamide Synonym
- 4,4′-Diaminodiphenyl sulfonamide Synonym
- 4,4′-Diaminobenzenesulfonanilide Synonym
- N1-p-Aminophenylsulfanilamide Synonym
- N-(4-Aminophenyl)-4-aminobenzenesulfonamide Synonym
- 4,4′-Diaminosulfanilide Synonym
- DASA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.32 g/mol | CAS Common Chemistry |
| 263.322 g/mol | RDKit | |
| 263.315 g/mol | chempirical lib | |
| 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 |
| 1.6518 | RDKit | |
| Molar Refractivity | 72.51730000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.072847656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 263.32 g/mol. Edit any field — others recompute live.
