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

• ChemBase ID: 810617
• Molecular Formular: C8H8F2O4S
• Molecular Mass: 238.2085264
• Monoisotopic Mass: 238.01113618
• SMILES: C(Cc1c(c(ccc1S(=O)(=O)O)F)F)O
• Canonical SMILES: OCCc1c(F)c(F)ccc1S(=O)(=O)O
• InChI: InChI=1S/C8H8F2O4S/c9-6-1-2-7(15(12,13)14)5(3-4-11)8(6)10/h1-2,11H,3-4H2,(H,12,13,14)
• InChIKey: UQWHPMUFVBHILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-2-(2-hydroxyethyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 3,4-difluoro-2-(2-hydroxyethyl)benzenesulfonic acid
• Synonyms: 2,3-DIFLUORO-6-SULFOPHENYLETHANOL

CALCULATED PROPERTIES

• Acid pKa: -3.0294347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4155307
• LogD (pH = 7.4): -1.4155309
• Log P: -1.3287543
• Molar Refractivity: 48.6842 cm^3
• Polarizability: 18.872765 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%