pentafluorobenzene-1-sulfonic acid

• ChemBase ID: 110840
• Molecular Formular: C6HF5O3S
• Molecular Mass: 248.127356
• Monoisotopic Mass: 247.95665599
• SMILES: OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)S(=O)(=O)O)F
• InChI: InChI=1S/C6HF5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)
• InChIKey: IKMBXKGUMLSBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzene-1-sulfonic acid
• IUPAC Traditional name: pentafluorobenzenesulfonic acid
• Synonyms: PENTAFLUOROBENZENESULFONIC ACID BARIUM SALT

Database IDs

• CAS Number: 71735-31-4
• PubChem SID: 162097031
• PubChem CID: 417247

CALCULATED PROPERTIES

• Acid pKa: -4.291883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50873655
• LogD (pH = 7.4): -0.50873655
• Log P: 1.8676622
• Molar Refractivity: 37.7625 cm^3
• Polarizability: 14.576875 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216534

MP Biomedicals Rare Chemical collection