disodium 1-({4-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-4-oxobutanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 163115
• Molecular Formular: C12H10N2Na2O14S2
• Molecular Mass: 516.32234
• Monoisotopic Mass: 515.93688357
• SMILES: N1(OC(=O)CCC(=O)ON2C(=O)C(CC2=O)S(=O)(=O)[O-])C(=O)C(CC1=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C12H12N2O14S2.2Na/c15-7-3-5(29(21,22)23)11(19)13(7)27-9(17)1-2-10(18)28-14-8(16)4-6(12(14)20)30(24,25)26;;/h5-6H,1-4H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
• InChIKey: KFMAZBCSVWSDIQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-({4-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-4-oxobutanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: disodium 1-({4-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-4-oxobutanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 1,1'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis[2,5-dioxo-3-pyrrolidinesulfonic Acid] Disodium Salt; Butanedioic Acid 1,4-Bis(2,5-dioxo-3-sulfo-1-pyrrolidinyl) Ester Disodium Salt

Database IDs

• CAS Number: 215597-96-9
• PubChem SID: 162257250
• PubChem CID: 71314311

CALCULATED PROPERTIES

• Acid pKa: -1.845114
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -7.812871
• LogD (pH = 7.4): -7.8132915
• Log P: -3.0600867
• Molar Refractivity: 82.3608 cm^3
• Polarizability: 35.6233 Å^3
• Polar Surface Area: 241.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B689935

Butanedioic Acid 1,4-Bis(2,5-dioxo-3-sulfo-1-pyrrolidinyl) Ester is used as an absorption accelerator in tanning process of leather.

REFERENCES

• Paik, I.K. et al.: Asian Int. Conf. Leath. Sci. Tecnol., 6, 19 (2004)