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Molecule
Acid Orange 5
CAS: 554-73-4 · C18H15N3NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 554-73-4
- Molecular Formula
- C18H15N3NaO3S
- Molecular Mass
- 376.39 g/mol
Identifiers
CAS Registry Number
554-73-4
SMILES
O=S(=O)(O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1.[Na]
InChI Key
CZTPLDCJJBVNOC-UHFFFAOYSA-N
InChI
InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);
Names and Synonyms
- Acid Orange 5 Common Name
- Benzenesulfonic acid, 4-[2-[4-(phenylamino)phenyl]diazenyl]-, sodium salt (1:1) Synonym
- C.I. Acid Orange 5 Synonym
- C.I. Acid Orange 5, monosodium salt Synonym
- Benzenesulfonic acid, 4-[[4-(phenylamino)phenyl]azo]-, monosodium salt Synonym
- Benzenesulfonic acid, p-(p-anilinophenylazo)-, sodium salt Synonym
- C.I. 13080 Synonym
- Acid Yellow D Synonym
- Diphenylamine Orange Synonym
- Hispacid Orange IV Synonym
- Orange N Synonym
- Orange GS Synonym
- Orange IV Synonym
- Solar Orange IV Synonym
- Tertracid Orange IV Synonym
- Tropaeolin OO Synonym
- Tropeolin OO Synonym
- Aniline Yellow Synonym
- Acid Orange IV Synonym
- Acid Orange 5 Synonym
- Tropaeoline OO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.39 g/mol | CAS Common Chemistry |
| 376.39300000000003 g/mol | RDKit | |
| 376.393 g/mol | RDKit | |
| 377.394 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acid_orange_5 | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24); | CAS Common Chemistry |
| InChI Key | InChIKey=CZTPLDCJJBVNOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Acid Orange 5 | CAS Common Chemistry |
| Acid orange 5 | CAS Common Chemistry | |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 91.12 Ų | RDKit |
| LogP | 4.711500000000004 | RDKit |
| 4.7115 | RDKit | |
| Molar Refractivity | 102.35330000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 376.07318162000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 376.39 g/mol. Edit any field — others recompute live.
