2,3-difluoro-4-sulfobenzoic acid

• ChemBase ID: 810631
• Molecular Formular: C7H4F2O5S
• Molecular Mass: 238.1654664
• Monoisotopic Mass: 237.97475067
• SMILES: c1(C(=O)O)c(c(c(cc1)S(=O)(=O)O)F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)S(=O)(=O)O
• InChI: InChI=1S/C7H4F2O5S/c8-5-3(7(10)11)1-2-4(6(5)9)15(12,13)14/h1-2H,(H,10,11)(H,12,13,14)
• InChIKey: JHUULUMNJGQJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-sulfobenzoic acid
• IUPAC Traditional name: 2,3-difluoro-4-sulfobenzoic acid
• Synonyms: 2,3-DIFLUORO-4-SULFO-BENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: -3.4873524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8125687
• LogD (pH = 7.4): -4.762432
• Log P: 1.0971394
• Molar Refractivity: 44.3695 cm^3
• Polarizability: 17.206602 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%