FerroZine

C20H13N4NaO6S2CAS 69898-45-9492.46 g/mol

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O−SOONNNNSOOOHNa+
Sulfonic acid

Properties

Molecular formula
C20H13N4NaO6S2
Molar mass
492.46 g/mol
Exact mass
492.0174 Da
logP
2.38Crippen estimate
Polar surface area
160.3 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
69898-45-9
SMILES
[O-]S(=O)(=O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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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 (1:1)
  • Benzenesulfonic acid, 4,4′-[3-(2-pyridinyl)-1,2,4-triazine-5,6-diyl]bis-, monosodium salt
  • Ferrozin

Work with FerroZine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ferrospectral28048-33-1Salt

Similar compounds

Ferene disodium salt79551-14-754 % similar 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine1046-56-652 % similar (1,1'-Biphenyl)-4-sulfonic acid2113-68-037 % similar Sodium benzenesulfonate515-42-436 % similar 2-Aminobenzene-1,4-sulfonic acid monosodium salt24605-36-535 % similar Methyl blue28983-56-435 % similar 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine1671-87-035 % similar (1,1'-Biphenyl)-4,4'-disulfonic acid5314-37-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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