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4-Aminoazobenzene-4′-Sulfonic Acid
CAS: 104-23-4 | C12H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-23-4
Molecular Formula:
C12H11N3O3S
Molecular Mass:
277.30 g/mol
Names and Synonyms:
4-Aminoazobenzene-4′-Sulfonic Acid
Benzenesulfonic acid, 4-[2-(4-aminophenyl)diazenyl]-
C.I. Food Yellow 6
Benzenesulfonic acid, 4-[(4-aminophenyl)azo]-
Benzenesulfonic acid, p-(p-aminophenylazo)-
4-[2-(4-Aminophenyl)diazenyl]benzenesulfonic acid
p-[(p-Aminophenyl)azo]benzenesulfonic acid
4′-Sulfo-4-aminoazobenzene
4-Aminoazobenzene-4′-sulfonic acid
4′-Aminoazobenzene-4-sulfonic acid
4-Amino-1,1′-azobenzene-4′-sulfonic acid
4-(4′-Sulfophenylazo)aniline
4-(4-Sulfophenylazo)aniline
4-(4-Aminophenylazo)benzenesulfonic acid
NSC 4704
4-Amino-4′-sulfoazobenzene
4-[2-(4-Aminophenyl)diazenyl]-benzenesulfonic acid
Identifiers:
SMILES:
Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
InChI:
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)
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 | 277.30 g/mol | CAS Common Chemistry |
| 277.305 g/mol | RDKit | |
| 277.05211221200005 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(N=NC2=CC=C(N)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=PPVRMPPLECDING-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Aminoazobenzene-4′-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.11 Ų | RDKit |
| LogP | 2.930900000000001 | RDKit |
| Molar Refractivity | 71.28700000000003 | RDKit |
