disodium 4-{6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]pyridin-3-yl}benzene-1-sulfonate

• ChemBase ID: 138365
• Molecular Formular: C20H12N4Na2O6S2
• Molecular Mass: 514.44202
• Monoisotopic Mass: 513.99936469
• SMILES: c1cc(ccc1c1ccc(nc1)c1nc(cnn1)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccc(nc1)c1nncc(n1)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N4O6S2.2Na/c25-31(26,27)16-6-1-13(2-7-16)15-5-10-18(21-11-15)20-23-19(12-22-24-20)14-3-8-17(9-4-14)32(28,29)30;;/h1-12H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
• InChIKey: LPBZDPSSLBJZLF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-{6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]pyridin-3-yl}benzene-1-sulfonate
• IUPAC Traditional name: disodium 4-{6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]pyridin-3-yl}benzenesulfonate
• Synonyms: PPTS; 3-[5-(Sulfophenyl)-2-pyridyl]-1,2,4-triazin-5-ylbenzenesulfonic acid disodium salt; 3-[5-(磺化苯基)-2-吡啶基]-1,2,4-三嗪基苯磺酸 二钠盐

Database IDs

• CAS Number: 314041-21-9
• MDL Number: MFCD00134470
• PubChem SID: 162232621
• PubChem CID: 6915976

CALCULATED PROPERTIES

• Acid pKa: -2.4724874
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -2.493471
• LogD (pH = 7.4): -2.493483
• Log P: -1.4865255
• Molar Refractivity: 124.3698 cm^3
• Polarizability: 47.925003 Å^3
• Polar Surface Area: 165.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C20H12N4Na2O6S2