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Molecule
2-[(4-Aminophenyl)Amino]-5-Nitrobenzenesulfonic Acid
CAS: 91-29-2 · C12H11N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91-29-2
- Molecular Formula
- C12H11N3O5S
- Molecular Mass
- 309.30 g/mol
Identifiers
CAS Registry Number
91-29-2
SMILES
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1
InChI Key
GSITZZUEHIPPMH-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
Names and Synonyms
- 2-[(4-Aminophenyl)Amino]-5-Nitrobenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 2-[(4-aminophenyl)amino]-5-nitro- Synonym
- Benzenesulfonic acid, 2-(p-aminoanilino)-5-nitro- Synonym
- 2-[(4-Aminophenyl)amino]-5-nitrobenzenesulfonic acid Synonym
- 2-(p-Aminoanilino)-5-nitrobenzenesulfonic acid Synonym
- 4′-Amino-4-nitrodiphenylamine-2-sulfonic acid Synonym
- Aniline Nitro Nerol Acid Synonym
- 4-Nitro-4′-amino-2-sulfodiphenylamine Synonym
- 4-Amino-4′-nitrodiphenylamine-2′-sulfonic acid Synonym
- 4-Amino-4′-nitro-1,1′-diphenylamine-2′-sulfonic acid Synonym
- NSC 5534 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.30 g/mol | CAS Common Chemistry |
| 309.303 g/mol | RDKit | |
| 309.296 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(NC2=CC=C(N)C=C2)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=GSITZZUEHIPPMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Aminophenyl)amino]-5-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 135.55999999999997 Ų | RDKit |
| 135.56 Ų | RDKit | |
| LogP | 2.1673 | RDKit |
| Molar Refractivity | 77.04810000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 309.041941452 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.
External Resources
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MW = 309.30 g/mol. Edit any field — others recompute live.
