Ferene disodium salt

C₁₆H₈N₄Na₂O₈S₂CAS 79551-14-7494.36 g/mol

Open in Covalent MOL file

Sulfonic acid

Properties

Molecular formula: C₁₆H₈N₄Na₂O₈S₂
Molar mass: 494.36 g/mol
Exact mass: 493.9579 Da
logP: -4.73Crippen estimate
Polar surface area: 192.2 Å²
H-bond donors / acceptors: 0 / 12
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

79551-14-7

SMILES

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)[O-])C4=CC=C(O4)S(=O)(=O)[O-].[Na+].[Na+]

InChIKey

IVLSEFOVPQFJBB-UHFFFAOYSA-L

InChI

InChI=1S/C16H10N4O8S2.2Na/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Ferene-S

Work with Ferene disodium salt

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

Ferrospectral28048-33-162 % similar FerroZine69898-45-954 % similar 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine1046-56-645 % similar 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine1671-87-039 % similar Sodium 5-formyl-2-furansulfonate31795-44-537 % similar 2,4,6-Tris(2′-pyridyl)-1,3,5-triazine3682-35-736 % similar Sodium benzenesulfonate515-42-431 % similar Sodium 1-naphthalenesulfonate130-14-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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