disodium 2-(auriosulfanyl)butanedioate hydrate

• ChemBase ID: 138557
• Molecular Formular: C4H5AuNa2O5S
• Molecular Mass: 408.09059
• Monoisotopic Mass: 407.93187582
• SMILES: C(C(C(=O)[O-])S[Au])C(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [Au]SC(C(=O)[O-])CC(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C4H6O4S.Au.2Na.H2O/c5-3(6)1-2(9)4(7)8;;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;;1H2/q;3*+1;/p-3
• InChIKey: YLQOAPBVYJCTPW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(auriosulfanyl)butanedioate hydrate
• IUPAC Traditional name: disodium 2-(auriosulfanyl)butanedioate hydrate
• Synonyms: Mercaptobutanedioic acid gold(I) disodium salt; (1,2-Dicarboxyethylthio)gold disodium salt hydrate; Gold sodium thiomalate hydrate; Sodium aurothiomalate hydrate; (1,2-Dicarboxyethylthio)gold 二钠盐 水合物; 金硫苹果酸钠 水合物; 金硫丁二钠 水合物

Database IDs

• MDL Number: MFCD00166971
• PubChem SID: 24849665; 162232811
• PubChem CID: 53315431

CALCULATED PROPERTIES

• Acid pKa: 3.1823614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1868904
• LogD (pH = 7.4): -6.2529507
• Log P: -0.1051
• Molar Refractivity: 51.7783 cm^3
• Polarizability: 19.502787 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Linear Formula: NaO2CCH2CH(SAu)CO2Na · xH2O

DETAILS

Sigma Aldrich - 157201

Packaging
1 g in glass bottle
250 mg in glass bottle