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Direct Yellow 4
CAS: 3051-11-4 | C26H20N4Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3051-11-4
Molecular Formula:
C26H20N4Na2O8S2
Molecular Mass:
626.58 g/mol
Names and Synonyms:
Direct Yellow 4
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[2-(4-hydroxyphenyl)diazenyl]-, sodium salt (1:2)
C.I. Direct Yellow 4, disodium salt
Brilliant Yellow C
C.I. Direct Yellow 4
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[(4-hydroxyphenyl)azo]-, disodium salt
C.I. 24890
Brilliant Fast Yellow G2N
Brilliant Paper Yellow
Brilliant Yellow (indicator)
Calcomine Brilliant Paper Yellow
Brilliant Paper Yellow C
Brilliant Paper Yellow P
Chlorazol Brilliant Yellow 3G
Diaphtamine Brilliant Fast Yellow 3G
Diazol Brilliant Yellow N
Fenamin Yellow 3G
Kayaku Direct Yellow G
Nippon Brilliant Yellow G
Paper Yellow 3GX
Paper Yellow CB
Paper Yellow 3GXA
Tertrodirect Yellow B
Trisulfon Paper Yellow
Benzo Brilliant Yellow
Direct Brilliant Yellow G
Brilliant Yellow
Direct Yellow 4
Brilliant yelllow
Identifiers:
SMILES:
O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2)ccc1C=Cc1ccc(N=Nc2ccc(O)cc2)cc1S(=O)(=O)O.[Na].[Na]
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);;
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 | 626.58 g/mol | CAS Common Chemistry |
| 626.5800000000003 g/mol | RDKit | |
| 626.0517941600001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 157.51479999999978 | RDKit |
