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Molecule
Reactive Yellow 2
CAS: 50662-99-2 · C25H18Cl3N9Na3O10S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50662-99-2
- Molecular Formula
- C25H18Cl3N9Na3O10S3
- Molecular Mass
- 876.00 g/mol
Identifiers
CAS Registry Number
50662-99-2
SMILES
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1N=Nc1cc(N=c2nc(Nc3ccc(S(=O)(=O)O)cc3)nc(Cl)[nH]2)ccc1S(=O)(=O)O.[Na].[Na].[Na]
InChI Key
VCNXEWLLRRIDNQ-UHFFFAOYSA-N
InChI
InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;
Names and Synonyms
- Reactive Yellow 2 Synonym
- Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-, sodium salt (1:3) Synonym
- Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]-, trisodium salt Synonym
- Ostazin Brilliant Yellow H 5G Synonym
- C.I. Reactive Yellow 2 Synonym
- Procion Brilliant Yellow H 5G Synonym
- Procion Yellow H 5G Synonym
- Cibacron Brilliant Yellow 3G-P Synonym
- Sumifix Brilliant Yellow H 3G Synonym
- Ostazin Yellow H 5G Synonym
- Xiron Brilliant Yellow 3G-HD Synonym
- Helaktyn Yellow D 5GN Synonym
- Kayacion Yellow P 5G Synonym
- Cibacron Yellow 3G Synonym
- Reactive Yellow 2 Synonym
- Kayacion Yellow P 5G Liquid 20 Synonym
- Kayacion Yellow P 5G Liquid 33 Synonym
- Reactive Yellow M 3GP Synonym
- Procion Yellow P 5GN Synonym
- C.I. 18972 Synonym
- Reactive Yellow K 6G Synonym
- Reactive Flavine Yellow K 6G Synonym
- Yellow P 5G Synonym
- Procion Golden Yellow H 5G Synonym
- KP Cion Yellow P-V Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 876.00 g/mol | CAS Common Chemistry |
| 876.0020000000003 g/mol | RDKit | |
| 876.002 g/mol | RDKit | |
| 878.996 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;; | CAS Common Chemistry |
| InChI Key | InChIKey=VCNXEWLLRRIDNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Reactive Yellow 2 | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 286.46 Ų | RDKit |
| LogP | 3.2136000000000005 | RDKit |
| 3.2136 | RDKit | |
| Molar Refractivity | 194.84919999999985 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.08 | RDKit |
| Exact Mass | 873.9097416560003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 876.00 g/mol. Edit any field — others recompute live.
