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Molecule
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
Identifiers
CAS Registry Number
10130-29-7
SMILES
CC(=O)C(N=Nc1ccc(-c2nc3ccc(C)c(S(=O)(=O)O)c3s2)cc1)C(O)=Nc1ccccc1.[Na]
InChI Key
FAQWDIQQUUDLRN-UHFFFAOYSA-N
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);
Names and Synonyms
- Direct Yellow 8 Synonym
- 7-Benzothiazolesulfonic acid, 6-methyl-2-[4-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]phenyl]-, sodium salt (1:1) Synonym
- C.I. Direct Yellow 8, monosodium salt Synonym
- 7-Benzothiazolesulfonic acid, 6-methyl-2-[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]-, monosodium salt Synonym
- C.I. 13920 Synonym
- Acid Leather Yellow 5G Synonym
- Atlantic Brilliant Yellow 5G Synonym
- Benzyl Yellow 5G Synonym
- Chloramine Yellow 6G Synonym
- Chlorazol Yellow 6G Synonym
- C.I. Direct Yellow 8 Synonym
- Coomassie Yellow 6G Synonym
- Dianil Yellow 5G Synonym
- Dianil Yellow 5GA-CF Synonym
- Diaphtamine Brilliant Yellow 5G Synonym
- Diazol Brilliant Yellow 5J Synonym
- Diphenyl Brilliant Yellow 8G Synonym
- Diphenyl Pure Yellow 5G Synonym
- Direct Yellow 5G Synonym
- Hispamin Flavine 5G Synonym
- Nippon Pure Yellow 5G Synonym
- Paramine Fast Yellow 6G Synonym
- Peeramine Bright Yellow 5G Synonym
- Phenamine Brilliant Yellow 5G Synonym
- Sulfonine Yellow 5G Synonym
- Direct Yellow 6G Synonym
- Vondacel Yellow 6G Synonym
- Direct Pure Yellow Synonym
- Direct Yellow 8 Synonym
- C.I. Acid Yellow 186 Synonym
- Acid Yellow 186 Synonym
- Sodium 6-methyl-2-[4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]phenyl]benzothiazole-7-sulfonate Synonym
- C.I. Acid Yellow 40:1 Synonym
- Bitamin Direct Lemon Yellow 4G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 531.57 g/mol | CAS Common Chemistry |
| 531.5710000000001 g/mol | RDKit | |
| 531.571 g/mol | RDKit | |
| 532.565 g/mol | chempirical lib | |
| 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 |
| 5.4671 | RDKit | |
| Molar Refractivity | 140.5123999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 531.0772810199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
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 = 531.57 g/mol. Edit any field — others recompute live.
