trisodium 1,3-dioxo-2-(4-sulfonatoquinolin-2-yl)-2,3-dihydro-1H-indene-4,6-disulfonate

• ChemBase ID: 109956
• Molecular Formular: C18H8NNa3O11S3
• Molecular Mass: 579.42053
• Monoisotopic Mass: 578.89525592
• SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(C(=O)C(C2=O)c2nc3c(cccc3)c(c2)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
• Canonical SMILES: O=C1C(c2nc3ccccc3c(c2)S(=O)(=O)[O-])C(=O)c2c1cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H11NO11S3.3Na/c20-17-10-5-8(31(22,23)24)6-14(33(28,29)30)15(10)18(21)16(17)12-7-13(32(25,26)27)9-3-1-2-4-11(9)19-12;;;/h1-7,16H,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
• InChIKey: AMTPPJRIHDOHOI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 1,3-dioxo-2-(4-sulfonatoquinolin-2-yl)-2,3-dihydro-1H-indene-4,6-disulfonate
• IUPAC Traditional name: tripotassium 1,3-dioxo-2-(4-sulfonatoquinolin-2-yl)-2H-indene-4,6-disulfonate
• Synonyms: CHINA YELLOW

Database IDs

• CAS Number: 8004-92-0
• PubChem SID: 162095375
• PubChem CID: 44135444

CALCULATED PROPERTIES

• Acid pKa: -5.3842854
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -6.1622124
• LogD (pH = 7.4): -6.162068
• Log P: -6.404472
• Molar Refractivity: 107.2852 cm^3
• Polarizability: 45.22817 Å^3
• Polar Surface Area: 218.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213169

MP Biomedicals Rare Chemical collection