sodium 2-carboxy-1-(hydroxycarbamoyl)ethane-1-sulfonate

• ChemBase ID: 170106
• Molecular Formular: C4H6NNaO7S
• Molecular Mass: 235.14771
• Monoisotopic Mass: 234.97626682
• SMILES: C(C(C(=O)NO)S(=O)(=O)[O-])C(=O)O.[Na+]
• Canonical SMILES: ONC(=O)C(S(=O)(=O)[O-])CC(=O)O.[Na+]
• InChI: InChI=1S/C4H7NO7S.Na/c6-3(7)1-2(4(8)5-9)13(10,11)12;/h2,9H,1H2,(H,5,8)(H,6,7)(H,10,11,12);/q;+1/p-1
• InChIKey: CXTRSTLCTSWPNF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-carboxy-1-(hydroxycarbamoyl)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-carboxy-1-(hydroxycarbamoyl)ethanesulfonate
• Synonyms: 4-(Hydroxyamino)-4-oxo-3-sulfo-butanoic Acid Sodium Salt; 4-Hydroxyamino Sulfosuccinic Acid Sodium Salt

Database IDs

• CAS Number: 1026417-71-9
• PubChem SID: 164226016
• PubChem CID: 23663211

CALCULATED PROPERTIES

• Acid pKa: -1.5556194
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.5054374
• LogD (pH = 7.4): -7.737066
• Log P: -1.9089947
• Molar Refractivity: 35.9819 cm^3
• Polarizability: 15.575868 Å^3
• Polar Surface Area: 143.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H797290

Succinic Acid derivative.