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Direct Yellow 8
CAS: 10130-29-7 | C24H20N4NaO5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10130-29-7
Molecular Formula:
C24H20N4NaO5S2
Molecular Mass:
531.57 g/mol
Names and Synonyms:
Direct Yellow 8
7-Benzothiazolesulfonic acid, 6-methyl-2-[4-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]phenyl]-, sodium salt (1:1)
C.I. Direct Yellow 8, monosodium salt
7-Benzothiazolesulfonic acid, 6-methyl-2-[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]-, monosodium salt
C.I. 13920
Acid Leather Yellow 5G
Atlantic Brilliant Yellow 5G
Benzyl Yellow 5G
Chloramine Yellow 6G
Chlorazol Yellow 6G
C.I. Direct Yellow 8
Coomassie Yellow 6G
Dianil Yellow 5G
Dianil Yellow 5GA-CF
Diaphtamine Brilliant Yellow 5G
Diazol Brilliant Yellow 5J
Diphenyl Brilliant Yellow 8G
Diphenyl Pure Yellow 5G
Direct Yellow 5G
Hispamin Flavine 5G
Nippon Pure Yellow 5G
Paramine Fast Yellow 6G
Peeramine Bright Yellow 5G
Phenamine Brilliant Yellow 5G
Sulfonine Yellow 5G
Direct Yellow 6G
Vondacel Yellow 6G
Direct Pure Yellow
Direct Yellow 8
C.I. Acid Yellow 186
Acid Yellow 186
Sodium 6-methyl-2-[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]benzothiazole-7-sulfonate
C.I. Acid Yellow 40:1
Bitamin Direct Lemon Yellow 4G
Identifiers:
SMILES:
CC(=O)C(N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1)C(O)=Nc1ccccc1.[Na]
InChI:
InChI=1S/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,20H,1-2H3,(H,25,30)(H,31,32,33);
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 | 531.57 g/mol | CAS Common Chemistry |
| 531.5710000000001 g/mol | RDKit | |
| 531.0772810199999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NC=1C=CC=CC1)C(N=NC2=CC=C(C=C2)C3=NC=4C=CC(=C(C4S3)S(=O)(=O)O)C)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H20N4O5S2.Na/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17;/h3-13,20H,1-2H3,(H,25,30)(H,31,32,33); | CAS Common Chemistry |
| InChI Key | InChIKey=FAQWDIQQUUDLRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Yellow 8 | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 141.64 Ų | RDKit |
| LogP | 5.467120000000005 | RDKit |
| Molar Refractivity | 140.5123999999999 | RDKit |
