disodium 5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethyl]benzene-1-sulfonate

• ChemBase ID: 168533
• Molecular Formular: C14H14N2Na2O6S2
• Molecular Mass: 416.3803
• Monoisotopic Mass: 416.00886674
• SMILES: c1(CCc2c(cc(cc2)N)S(=O)(=O)[O-])c(cc(cc1)N)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)[O-])CCc1ccc(cc1S(=O)(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C14H16N2O6S2.2Na/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22;;/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
• InChIKey: KYHFFJTYSXRBCO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethyl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 5-amino-2-[2-(4-amino-2-sulfonatophenyl)ethyl]benzenesulfonate
• Synonyms: 2,2'-(1,2-Ethanediyl)bis[5-aminobenzenesulfonic Acid Sodium Salt; 4,4’-Diamino-2,2’-dihydrostilbene Disulfonate Disodium Salt; 2,2'-Ethylenebis(5-aminobenzenesulfonate) Disodium Salt

Database IDs

• CAS Number: 4285-28-3
• PubChem SID: 162262665
• PubChem CID: 12549769

CALCULATED PROPERTIES

• Acid pKa: -3.660605
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.6386929
• LogD (pH = 7.4): -3.5182533
• Log P: 0.7701136
• Molar Refractivity: 88.7986 cm^3
• Polarizability: 34.84793 Å^3
• Polar Surface Area: 166.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere