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Molecule
5-Amino-2-(Phenylamino)Benzenesulfonic Acid
CAS: 91-30-5 · C12H12N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-30-5
- Molecular Formula
- C12H12N2O3S
- Molecular Mass
- 264.31 g/mol
Identifiers
CAS Registry Number
91-30-5
SMILES
Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
InChI Key
HYLOSPCJTPLXSF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3S/c13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2,(H,15,16,17)
Names and Synonyms
- 5-Amino-2-(Phenylamino)Benzenesulfonic Acid Synonym
- Benzenesulfonic acid, 5-amino-2-(phenylamino)- Synonym
- Benzenesulfonic acid, 5-amino-2-anilino- Synonym
- 5-Amino-2-(phenylamino)benzenesulfonic acid Synonym
- 5-Amino-2-anilinobenzenesulfonic acid Synonym
- 4-Aminodiphenylamine-2-sulfonic acid Synonym
- 6-Anilinometanilic acid Synonym
- N-Phenyl-p-phenylenediamine-2-sulfonic acid Synonym
- 4-Amino-1,1′-diphenylamine-2-sulfonic acid Synonym
- 4-Amino-2-sulfodiphenylamine Synonym
- 2-(Phenylamino)-5-aminobenzenesulfonic acid Synonym
- NSC 15359 Synonym
- NSC 37076 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.31 g/mol | CAS Common Chemistry |
| 264.306 g/mol | RDKit | |
| 264.299 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3S/c13-9-6-7-11(12(8-9)18(15,16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HYLOSPCJTPLXSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-(phenylamino)benzenesulfonic acid | 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 | 92.42 Ų | RDKit |
| LogP | 2.2591 | RDKit |
| Molar Refractivity | 70.39370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 264.056863244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 264.31 g/mol. Edit any field — others recompute live.
