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Molecule
Ferrospectral
CAS: 28048-33-1 · C20H14N4Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28048-33-1
- Molecular Formula
- C20H14N4Na2O6S2
- Molecular Mass
- 516.47 g/mol
Identifiers
CAS Registry Number
28048-33-1
SMILES
O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1.[Na].[Na]
InChI Key
VSIGDSNEMGHUOB-UHFFFAOYSA-N
InChI
InChI=1S/C20H14N4O6S2.2Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;;/h1-12H,(H,25,26,27)(H,28,29,30);;
Names and Synonyms
- Ferrospectral Common Name
- Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, sodium salt (1:2) Synonym
- Benzenesulfonic acid, 4,4′-[3-(2-pyridyl)-as-triazine-5,6-diyl]di-, disodium salt Synonym
- Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, disodium salt Synonym
- Ferrospectral Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.47 g/mol | CAS Common Chemistry |
| 516.4680000000002 g/mol | RDKit | |
| 516.468 g/mol | RDKit | |
| 518.47 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C=C1)C=2N=NC(=NC2C=3C=CC(=CC3)S(=O)(=O)O)C=4N=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N4O6S2.2Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;;/h1-12H,(H,25,26,27)(H,28,29,30);; | CAS Common Chemistry |
| InChI Key | InChIKey=VSIGDSNEMGHUOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ferrospectral | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 160.29999999999998 Ų | RDKit |
| 160.3 Ų | RDKit | |
| LogP | 1.9994 | RDKit |
| Molar Refractivity | 125.06720000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 516.015014728 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
160
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 = 516.47 g/mol. Edit any field — others recompute live.
