disodium 2-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-nitrobenzene-1-sulfonate

• ChemBase ID: 158934
• Molecular Formular: C16H12N2Na2O9S2
• Molecular Mass: 486.38402
• Monoisotopic Mass: 485.97796054
• SMILES: c1c(cc(c(c1)/C=C/c1ccc(cc1S(=O)(=O)[O-])NC(=O)C)S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H14N2O9S2.2Na/c1-10(19)17-13-6-4-11(15(8-13)28(22,23)24)2-3-12-5-7-14(18(20)21)9-16(12)29(25,26)27;;/h2-9H,1H3,(H,17,19)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b3-2+
• InChIKey: HXVPDHLOXJWYDI-WTVBWJGASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-nitrobenzene-1-sulfonate
• IUPAC Traditional name: disodium 2-[(E)-2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-nitrobenzenesulfonate
• Synonyms: 5-(Acetylamino)-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic Acid Disodium Salt; 4-Acetamido-4'-nitrostilbene-2,2'-disulfonic Acid Disodium Salt

Database IDs

• CAS Number: 78211-77-5
• PubChem SID: 162253069
• PubChem CID: 6523344

CALCULATED PROPERTIES

• Acid pKa: -2.9751573
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.9002008
• LogD (pH = 7.4): -2.9002028
• Log P: -2.463707
• Molar Refractivity: 102.7021 cm^3
• Polarizability: 39.50619 Å^3
• Polar Surface Area: 189.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow to Orange Solid
• Melting Point: 300°C

Safety Information

• Storage Condition: Refrigerator