disodium 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzene-1-sulfonate

• ChemBase ID: 107552
• Molecular Formular: C24H14N2Na2O6S2
• Molecular Mass: 536.4873
• Monoisotopic Mass: 536.00886674
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)c1c2ccc3c(ccnc3c2ncc1)c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
• InChIKey: PCNDSIWXTYFWIA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate; disodium 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
• Synonyms: BATHOOPHENANTHROLINE DISULFONIC ACID; 4,7-Diphenyl-1,10-phenanthrolinedisulfonic acid disodium salt hydrate; Bathophenanthrolinedisulfonic acid disodium salt hydrate; 4,7-二苯基-1,10-菲啰啉二磺酸二钠盐水合物

Database IDs

• CAS Number: 52746-49-3
• EC Number: 258-152-0
• MDL Number: MFCD00149310
• PubChem SID: 162093516
• PubChem CID: 104311

CALCULATED PROPERTIES

• Acid pKa: -2.09683
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.82805336
• LogD (pH = 7.4): -0.80827254
• Log P: -0.3483801
• Molar Refractivity: 123.1746 cm^3
• Polarizability: 54.437927 Å^3
• Polar Surface Area: 140.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: SF8433000
• TSCA Listed: 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05204146

MP Biomedicals Rare Chemical collection

REFERENCES

• Reagent for iron: J. Clin. Pathol., 9, 170 (1956).