barium(2+) ion bis(pentafluorobenzene-1-sulfonate)

• ChemBase ID: 137282
• Molecular Formular: C12BaF10O6S2
• Molecular Mass: 631.565832
• Monoisotopic Mass: 631.80290892
• SMILES: c1(c(c(c(c(c1F)F)S(=O)(=O)[O-])F)F)F.c1(c(c(c(c(c1F)F)S(=O)(=O)[O-])F)F)F.[Ba+2]
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)S(=O)(=O)[O-])F.Fc1c(F)c(F)c(c(c1F)S(=O)(=O)[O-])F.[Ba+2]
• InChI: InChI=1S/2C6HF5O3S.Ba/c2*7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;/h2*(H,12,13,14);/q;;+2/p-2
• InChIKey: BLLYNRVBNWQNNM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(pentafluorobenzene-1-sulfonate)
• IUPAC Traditional name: barium(2+) ion dipentafluorobenzenesulfonate
• Synonyms: Pentafluorobenzenesulfonic acid barium salt; Barium pentafluorobenzenesulfonate; 五氟苯磺酸 钡盐; 五氟苯磺酸钡

Database IDs

• CAS Number: 71735-31-4
• EC Number: 275-943-6
• MDL Number: MFCD00013107
• PubChem SID: 162231546; 24857041
• PubChem CID: 22251536

CALCULATED PROPERTIES

• Acid pKa: -4.291883
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50873655
• LogD (pH = 7.4): -0.50873655
• Log P: 1.8676622
• Molar Refractivity: 36.6408 cm^3
• Polarizability: 14.475296 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: (C6F5SO3)2Ba