chempirical

Ferrospectral

C20H12N4Na2O6S2CAS 28048-33-1514.44 g/mol

Open in Covalent MOL file
O−SOONNNNSO−OONa+Na+
Sulfonic acid

Properties

Molecular formula
C20H12N4Na2O6S2
Molar mass
514.44 g/mol
Exact mass
513.9994 Da
logP
2.00Crippen estimate
Polar surface area
160.3 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
5

Identifiers

CAS number
28048-33-1
SMILES
[O-]S(=O)(=O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S([O-])(=O)=O)cc2)cc1.[Na+].[Na+]
InChIKey
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);;

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Names and synonyms

3 names
  • Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, sodium salt (1:2)
  • Benzenesulfonic acid, 4,4′-[3-(2-pyridyl)-as-triazine-5,6-diyl]di-, disodium salt
  • Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, disodium salt

Work with Ferrospectral

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ferrozine69898-45-985 % similar 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine1046-56-660 % similar Sodium benzenesulfonate515-42-442 % similar 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine1671-87-040 % similar Sodium 2-naphthalenesulfonate532-02-540 % similar Sodium diphenylamine-4-sulfonate6152-67-639 % similar Tetrasodium meso-tetra(4-sulfonatophenyl)porphine39050-26-538 % similar 2,4,6-Tris(2′-pyridyl)-1,3,5-triazine3682-35-737 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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