disodium 4-(4-sulfonatobutoxy)butane-1-sulfonate

• ChemBase ID: 162440
• Molecular Formular: C8H16Na2O7S2
• Molecular Mass: 334.31798
• Monoisotopic Mass: 334.01328341
• SMILES: C(CCCOCCCCS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCCCOCCCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C8H18O7S2.2Na/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14;;/h1-8H2,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
• InChIKey: FMASHOOOLPDQTK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-(4-sulfonatobutoxy)butane-1-sulfonate
• IUPAC Traditional name: disodium 4-(4-sulfonatobutoxy)butane-1-sulfonate
• Synonyms: 4,4'-Oxybis-1-butanesulfonic Acid Disodium Salt; WAS-18; Bis(4-sulfobutyl)ether Disodium

Database IDs

• CAS Number: 183278-30-0
• PubChem SID: 162256575
• PubChem CID: 71314120

CALCULATED PROPERTIES

• Acid pKa: -1.1025044
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -5.432919
• LogD (pH = 7.4): -5.4330206
• Log P: -0.68022436
• Molar Refractivity: 59.1617 cm^3
• Polarizability: 25.469265 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B588850

Bis(4-sulfobutyl)ether is a sulfonic acid derivative used as an inhibitor of amyloid β peptide for modulating cerebral amyloid angiopathy.

REFERENCES

• McCubbin., et al.: Biochem. J., 256, 775 (1988)
• Brissette., et al.: J. Biol. Chem., 264, 19327 (1988)
• Fraser., et al.: J. Neurochem., 59, 1531 (1988)
• Kisilevsky, R., et al.: Nature Med., 1, 143 (1988)