CAS 133-65-3|Sulfetrone|tetrasodium 1-phenyl-3-[(4-{4-[(3-phenyl-1,3-disulfonatopropyl)amino]benzenesulfonyl}phenyl)amino]propane-1,3-disulfonate|Solasulfone|Solapsone|tetrasodium 1-phenyl-3-[(4-{4-...

General Information

Structure

Molecular Formula

C₃₀H₂₈N₂Na₄O₁₄S₅

Molecular Mass

892.8324

Exact Mass

891.97348571

Charge

InChI

InChI=1S/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4

InChIKey

WAGUNVVOQBKLDL-UHFFFAOYSA-J

Canonic Smiles

O=S(=O)(c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1)c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)C(c1ccccc1)CC(Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(S(=O)(=O)[O-])CC(c2ccccc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-2.0881763

H Acceptors

H Donor