sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate hydrate

• ChemBase ID: 146610
• Molecular Formular: C4H6NNaO7S
• Molecular Mass: 235.14771
• Monoisotopic Mass: 234.97626682
• SMILES: C1C(C(=O)N(C1=O)O)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: O=C1CC(C(=O)N1O)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C4H5NO6S.Na.H2O/c6-3-1-2(12(9,10)11)4(7)5(3)8;;/h2,8H,1H2,(H,9,10,11);;1H2/q;+1;/p-1
• InChIKey: XNWRGJNUOILKMU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate hydrate
• IUPAC Traditional name: sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate hydrate
• Synonyms: 1-Hydroxy-2,5-dioxo-3-pyrrolidinesulfonic acid monosodium salt hydrate; N-羟基琥珀酰亚胺磺酸 单钠盐 水合物

Database IDs

• CAS Number: 304671-62-3
• PubChem SID: 162240804
• PubChem CID: 23697313

CALCULATED PROPERTIES

• Acid pKa: -1.6474011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0827622
• LogD (pH = 7.4): -4.5068345
• Log P: -1.6970406
• Molar Refractivity: 32.9041 cm^3
• Polarizability: 14.316888 Å^3
• Polar Surface Area: 114.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H4NNaO6S · xH2O

DETAILS

Sigma Aldrich - 341851

Packaging
1 g in glass bottle