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Molecule
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
Identifiers
CAS Registry Number
119-70-0
SMILES
Nc1ccc(Nc2ccc(N)cc2S(=O)(=O)O)cc1
InChI Key
VKURVCNKVWKGLX-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,4′-Diaminodiphenylamine-2-Sulfonic Acid Systematic Name
- Benzenesulfonic acid, 5-amino-2-[(4-aminophenyl)amino]- Synonym
- Benzenesulfonic acid, 5-amino-2-(p-aminoanilino)- Synonym
- 5-Amino-2-[(4-aminophenyl)amino]benzenesulfonic acid Synonym
- 5-Amino-2-(p-aminoanilino)benzenesulfonic acid Synonym
- 6-(p-Aminoanilino)metanilic acid Synonym
- 4-(p-Aminoanilino)-3-sulfo-1-aminobenzene Synonym
- 4-(p-Aminoanilino)-3-sulfoaniline Synonym
- 4,4′-Diaminodiphenylamine-2-sulfonic acid Synonym
- 4,4′-Diamino-2-sulfodiphenylamine Synonym
- 5-Amino-2-(4-aminophenylamino)benzenesulfonic acid Synonym
- NSC 4706 Synonym
- NSC 5622 Synonym
- MAC 0021939 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.32 g/mol | CAS Common Chemistry |
| 279.32099999999997 g/mol | RDKit | |
| 279.321 g/mol | RDKit | |
| 279.314 g/mol | chempirical lib | |
| 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 |
| 118.44 Ų | RDKit | |
| LogP | 1.8413000000000002 | RDKit |
| 1.8413 | RDKit | |
| Molar Refractivity | 74.80610000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.06776227600005 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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20
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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 = 279.32 g/mol. Edit any field — others recompute live.
