disodium 2-[2-(4-acetamido-2-sulfophenyl)ethenyl]-5-nitrobenzene-1-sulfonic acid

• ChemBase ID: 816095
• Molecular Formular: C16H14N2Na2O9S2++
• Molecular Mass: 488.3999
• Monoisotopic Mass: 487.9936106
• SMILES: [Na+].[Na+].C(=Cc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(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
• InChIKey: HXVPDHLOXJWYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[2-(4-acetamido-2-sulfophenyl)ethenyl]-5-nitrobenzene-1-sulfonic acid
• IUPAC Traditional name: disodium 2-[2-(4-acetamido-2-sulfophenyl)ethenyl]-5-nitrobenzenesulfonic acid
• Synonyms: 4-ACETAMIDO-4'-NITROSTILBENE-2,2'-DISULFONIC ACID DISODIUM SALT

Database IDs

• CAS Number: 78211-77-5

CALCULATED PROPERTIES

• Acid pKa: -2.947909
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.9002008
• LogD (pH = 7.4): -2.9002028
• Log P: -2.4510295
• Molar Refractivity: 103.9413 cm^3
• Polarizability: 39.698086 Å^3
• Polar Surface Area: 180.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%