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Molecule
4-Aminoazobenzene-4′-Sulfonic Acid
CAS: 104-23-4 · C12H11N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-23-4
- Molecular Formula
- C12H11N3O3S
- Molecular Mass
- 277.30 g/mol
Identifiers
CAS Registry Number
104-23-4
SMILES
Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
InChI Key
PPVRMPPLECDING-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Aminoazobenzene-4′-Sulfonic Acid Systematic Name
- Benzenesulfonic acid, 4-[2-(4-aminophenyl)diazenyl]- Synonym
- C.I. Food Yellow 6 Synonym
- Benzenesulfonic acid, 4-[(4-aminophenyl)azo]- Synonym
- Benzenesulfonic acid, p-(p-aminophenylazo)- Synonym
- 4-[2-(4-Aminophenyl)diazenyl]benzenesulfonic acid Synonym
- p-[(p-Aminophenyl)azo]benzenesulfonic acid Synonym
- 4′-Sulfo-4-aminoazobenzene Synonym
- 4-Aminoazobenzene-4′-sulfonic acid Synonym
- 4′-Aminoazobenzene-4-sulfonic acid Synonym
- 4-Amino-1,1′-azobenzene-4′-sulfonic acid Synonym
- 4-(4′-Sulfophenylazo)aniline Synonym
- 4-(4-Sulfophenylazo)aniline Synonym
- 4-(4-Aminophenylazo)benzenesulfonic acid Synonym
- NSC 4704 Synonym
- 4-Amino-4′-sulfoazobenzene Synonym
- 4-[2-(4-Aminophenyl)diazenyl]-benzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.30 g/mol | CAS Common Chemistry |
| 277.305 g/mol | RDKit | |
| 277.298 g/mol | chempirical lib | |
| 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 |
| 2.9309 | RDKit | |
| Molar Refractivity | 71.28700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.05211221200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 277.30 g/mol. Edit any field — others recompute live.
