calcium bis(2,5-dihydroxybenzene-1-sulfonate)

• ChemBase ID: 54797
• Molecular Formular: C12H10CaO10S2
• Molecular Mass: 418.4098
• Monoisotopic Mass: 417.9341295
• SMILES: S(=O)(=O)(c1cc(ccc1O)O)[O-].S(=O)(=O)(c1cc(ccc1O)O)[O-].[Ca+2]
• Canonical SMILES: Oc1ccc(c(c1)S(=O)(=O)[O-])O.Oc1ccc(c(c1)S(=O)(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2
• InChIKey: QGNBTYAQAPLTMX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2,5-dihydroxybenzene-1-sulfonate)
• IUPAC Traditional name: calcium bis(2,5-dihydroxybenzenesulfonate)
• Synonyms: Calcium bis(2,5-dihydroxybenzenesulfonate)

Database IDs

• CAS Number: 20123-80-2
• MDL Number: MFCD00867249
• PubChem SID: 162059560
• PubChem CID: 29963

CALCULATED PROPERTIES

• Acid pKa: -2.776089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1794156
• LogD (pH = 7.4): -1.1824791
• Log P: 1.1970218
• Molar Refractivity: 39.5206 cm^3
• Polarizability: 16.218145 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false