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

• ChemBase ID: 816096
• Molecular Formular: C16H16N2Na2O7S2++
• Molecular Mass: 458.41698
• Monoisotopic Mass: 458.01943142
• SMILES: [Na+].[Na+].C(=Cc1c(cc(cc1)N)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.[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
• InChIKey: TULVWJNDBWGSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78211-74-2

CALCULATED PROPERTIES

• Acid pKa: -3.4028754
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.4378061
• LogD (pH = 7.4): -3.6652656
• Log P: -1.1158146
• Molar Refractivity: 102.3212 cm^3
• Polarizability: 38.8391 Å^3
• Polar Surface Area: 163.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%