2,3-difluoro-4-(2-oxoethyl)benzene-1-sulfonic acid

• ChemBase ID: 810636
• Molecular Formular: C8H6F2O4S
• Molecular Mass: 236.1926464
• Monoisotopic Mass: 235.99548611
• SMILES: C(C=O)c1c(c(c(cc1)S(=O)(=O)O)F)F
• Canonical SMILES: O=CCc1ccc(c(c1F)F)S(=O)(=O)O
• InChI: InChI=1S/C8H6F2O4S/c9-7-5(3-4-11)1-2-6(8(7)10)15(12,13)14/h1-2,4H,3H2,(H,12,13,14)
• InChIKey: VUAJPVJCXUGCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(2-oxoethyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 2,3-difluoro-4-(2-oxoethyl)benzenesulfonic acid
• Synonyms: 2,3-DIFLUORO-4-SULFO-PHENYLACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: -3.201683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4577103
• LogD (pH = 7.4): -1.4577198
• Log P: 0.9186884
• Molar Refractivity: 47.4955 cm^3
• Polarizability: 18.415588 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%