calcium bis(2-hydroxyphenoxymethanesulfonate)

• ChemBase ID: 107720
• Molecular Formular: C14H14CaO10S2
• Molecular Mass: 446.46296
• Monoisotopic Mass: 445.96542963
• SMILES: [Ca+2].Oc1ccccc1OCS(=O)(=O)[O-].Oc1ccccc1OCS(=O)(=O)[O-]
• Canonical SMILES: Oc1ccccc1OCS(=O)(=O)[O-].Oc1ccccc1OCS(=O)(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C7H8O5S.Ca/c2*8-6-3-1-2-4-7(6)12-5-13(9,10)11;/h2*1-4,8H,5H2,(H,9,10,11);/q;;+2/p-2
• InChIKey: MEZXBUZDQNVOBE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-hydroxyphenoxymethanesulfonate)
• IUPAC Traditional name: calcium(2+) bis(2-hydroxyphenoxymethanesulfonate)
• Synonyms: CALCIUM GUAIACOLSULFONATE

Database IDs

• CAS Number: 17139-96-7
• PubChem SID: 162093518
• PubChem CID: 24884224

CALCULATED PROPERTIES

• Acid pKa: -1.5821513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8874156
• LogD (pH = 7.4): -1.8886969
• Log P: 0.48899096
• Molar Refractivity: 43.3106 cm^3
• Polarizability: 18.111753 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204733

MP Biomedicals Rare Chemical collection