disodium 4-{2-[4-(sulfonatooxy)phenyl](2H6)propan-2-yl}phenyl sulfate

• ChemBase ID: 162391
• Molecular Formular: C15H14Na2O8S2
• Molecular Mass: 432.3764
• Monoisotopic Mass: 431.99254797
• SMILES: c1(C(c2ccc(cc2)OS(=O)(=O)[O-])(C)C)ccc(cc1)OS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CC(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C15H16O8S2.2Na/c1-15(2,11-3-7-13(8-4-11)22-24(16,17)18)12-5-9-14(10-6-12)23-25(19,20)21;;/h3-10H,1-2H3,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2
• InChIKey: OAPPROYXVPMBRW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-{2-[4-(sulfonatooxy)phenyl](^2H₆)propan-2-yl}phenyl sulfate
• IUPAC Traditional name: disodium 4-{2-[4-(sulfonatooxy)phenyl](^2H₆)propan-2-yl}phenyl sulfate
• Synonyms: 4,4'-(1-Methylethylidene-d6)bisphenol Bis(Hydrogen Sulfate) Disodium Salt; 4,4'-(Isopropylidene-d6)diphenol Bis(Hydrogen Sulfate) Disodium Salt; Bisphenol A Bissulfate-d6 Disodium Salt

Database IDs

• PubChem SID: 162256526
• PubChem CID: 71314104

CALCULATED PROPERTIES

• Acid pKa: -2.1864092
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6584395
• LogD (pH = 7.4): -1.6584487
• Log P: 3.0943487
• Molar Refractivity: 97.0153 cm^3
• Polarizability: 35.898792 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B519517

A labelled bisphenol derivative having antihemolytic activity.

REFERENCES

• Morgan, B., et al.: Eur. J. Clin. Invest., 24, 219 (1994)
• Liszewski, M., et al.: Adv. Immunol., 61, 201 (1994)
• Assefa, H., et al.: Bioorg. Med. Chem. Lett., 9, 1889 (1994)
• Burdelev, O., et al.: Bioorg. Khim., 29, 159 (1994)