sodium 1,2-dicarboxyethane-1-sulfonate

• ChemBase ID: 177821
• Molecular Formular: C4H5NaO7S
• Molecular Mass: 220.13307
• Monoisotopic Mass: 219.96536778
• SMILES: C(CC(=O)O)(S(=O)(=O)[O-])C(=O)O.[Na+]
• Canonical SMILES: OC(=O)CC(S(=O)(=O)[O-])C(=O)O.[Na+]
• InChI: InChI=1S/C4H6O7S.Na/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+1/p-1
• InChIKey: WQQPDTLGLVLNOH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,2-dicarboxyethane-1-sulfonate
• IUPAC Traditional name: sodium 1,2-dicarboxyethanesulfonate
• Synonyms: Sodium (T-4)-Tris(acetato-O)hydroborate(1-); Sodium triacetatohydroborate; Sodium triacetoxy(hydro)borate; Sodium Triacetoxyborohydride (Technical Grade); 2-Sulfo-butanedioic Acid Sodium Salt; Sulfo-succinic Acid Monosodium Salt; Sulfosuccinic Acid Sodium Salt

Database IDs

• CAS Number: 29454-16-8; 56553-60-7
• PubChem SID: 164233731
• PubChem CID: 23671698

CALCULATED PROPERTIES

• Acid pKa: -1.6540892
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.9208875
• LogD (pH = 7.4): -9.691123
• Log P: -1.0988703
• Molar Refractivity: 32.3951 cm^3
• Polarizability: 14.248912 Å^3
• Polar Surface Area: 131.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - S673650

Sodium Triacetoxyborohydride is a hydride reagent used in stereoselective reductive amination.

Toronto Research Chemicals - S689170

Succinic Acid derivative.

REFERENCES

• McGill, J.M. et al.: Tetrahed. Lett., 37, 3977 (1996)
• Carlson, M. et al.: J. Chem. Edu., 77, 270 (1996)