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Molecule
Direct Yellow 4
CAS: 3051-11-4 · C26H20N4Na2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3051-11-4
- Molecular Formula
- C26H20N4Na2O8S2
- Molecular Mass
- 626.58 g/mol
Identifiers
CAS Registry Number
3051-11-4
SMILES
O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2)ccc1C=Cc1ccc(N=Nc2ccc(O)cc2)cc1S(=O)(=O)O.[Na].[Na]
InChI Key
CUROJYZBFQWOAI-UHFFFAOYSA-N
InChI
InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;
Names and Synonyms
- Direct Yellow 4 Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[2-(4-hydroxyphenyl)diazenyl]-, sodium salt (1:2) Synonym
- C.I. Direct Yellow 4, disodium salt Synonym
- Brilliant Yellow C Synonym
- C.I. Direct Yellow 4 Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[(4-hydroxyphenyl)azo]-, disodium salt Synonym
- C.I. 24890 Synonym
- Brilliant Fast Yellow G2N Synonym
- Brilliant Paper Yellow Synonym
- Brilliant Yellow (indicator) Synonym
- Calcomine Brilliant Paper Yellow Synonym
- Brilliant Paper Yellow C Synonym
- Brilliant Paper Yellow P Synonym
- Chlorazol Brilliant Yellow 3G Synonym
- Diaphtamine Brilliant Fast Yellow 3G Synonym
- Diazol Brilliant Yellow N Synonym
- Fenamin Yellow 3G Synonym
- Kayaku Direct Yellow G Synonym
- Nippon Brilliant Yellow G Synonym
- Paper Yellow 3GX Synonym
- Paper Yellow CB Synonym
- Paper Yellow 3GXA Synonym
- Tertrodirect Yellow B Synonym
- Trisulfon Paper Yellow Synonym
- Benzo Brilliant Yellow Synonym
- Direct Brilliant Yellow G Synonym
- Brilliant Yellow Synonym
- Direct Yellow 4 Synonym
- Brilliant yelllow Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 626.58 g/mol | CAS Common Chemistry |
| 626.5800000000003 g/mol | RDKit | |
| 628.582 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(N=NC2=CC=C(O)C=C2)=CC=C1C=CC3=CC=C(N=NC4=CC=C(O)C=C4)C=C3S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);; | CAS Common Chemistry |
| InChI Key | InChIKey=CUROJYZBFQWOAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Yellow 4 | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 198.64 Ų | RDKit |
| LogP | 5.830800000000008 | RDKit |
| 5.8308 | RDKit | |
| Molar Refractivity | 157.51479999999978 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 626.0517941600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 626.58 g/mol. Edit any field — others recompute live.
