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

• ChemBase ID: 158854
• Molecular Formular: C16H14N2Na2O7S2
• Molecular Mass: 456.4011
• Monoisotopic Mass: 456.00378136
• SMILES: c1cc(cc(c1/C=C/c1ccc(cc1S(=O)(=O)[O-])NC(=O)C)S(=O)(=O)[O-])N.[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N.[Na+].[Na+]
• InChI: InChI=1S/C16H16N2O7S2.2Na/c1-10(19)18-14-7-5-12(16(9-14)27(23,24)25)3-2-11-4-6-13(17)8-15(11)26(20,21)22;;/h2-9H,17H2,1H3,(H,18,19)(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b3-2+
• InChIKey: TULVWJNDBWGSCZ-WTVBWJGASA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78211-74-2
• PubChem SID: 162252989
• PubChem CID: 6516153

CALCULATED PROPERTIES

• Acid pKa: -3.4028754
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.4378061
• LogD (pH = 7.4): -3.6652656
• Log P: -1.1158146
• Molar Refractivity: 100.0778 cm^3
• Polarizability: 38.650806 Å^3
• Polar Surface Area: 169.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange Solid