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5-Amino-2-(Phenylamino)Benzenesulfonic Acid
CAS: 91-30-5 | C12H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-30-5
Molecular Formula:
C12H12N2O3S
Molecular Mass:
264.31 g/mol
Names and Synonyms:
5-Amino-2-(Phenylamino)Benzenesulfonic Acid
Benzenesulfonic acid, 5-amino-2-(phenylamino)-
Benzenesulfonic acid, 5-amino-2-anilino-
5-Amino-2-(phenylamino)benzenesulfonic acid
5-Amino-2-anilinobenzenesulfonic acid
4-Aminodiphenylamine-2-sulfonic acid
6-Anilinometanilic acid
N-Phenyl-p-phenylenediamine-2-sulfonic acid
4-Amino-1,1′-diphenylamine-2-sulfonic acid
4-Amino-2-sulfodiphenylamine
2-(Phenylamino)-5-aminobenzenesulfonic acid
NSC 15359
NSC 37076
Identifiers:
SMILES:
Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1
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)
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 | 264.31 g/mol | CAS Common Chemistry |
| 264.306 g/mol | RDKit | |
| 264.056863244 g/mol | RDKit | |
| 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 | RDKit |
