2-(2,3-difluoro-6-sulfophenyl)acetic acid

• ChemBase ID: 810608
• Molecular Formular: C8H6F2O5S
• Molecular Mass: 252.1920464
• Monoisotopic Mass: 251.99040073
• SMILES: C(C(=O)O)c1c(c(ccc1S(=O)(=O)O)F)F
• Canonical SMILES: OC(=O)Cc1c(F)c(F)ccc1S(=O)(=O)O
• InChI: InChI=1S/C8H6F2O5S/c9-5-1-2-6(16(13,14)15)4(8(5)10)3-7(11)12/h1-2H,3H2,(H,11,12)(H,13,14,15)
• InChIKey: VWVWWGRITZSEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluoro-6-sulfophenyl)acetic acid
• IUPAC Traditional name: (2,3-difluoro-6-sulfophenyl)acetic acid
• Synonyms: 2,3-DIFLUORO-6-SULFOPHENYLACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: -3.1574247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8263893
• LogD (pH = 7.4): -4.7815843
• Log P: 1.0773047
• Molar Refractivity: 48.4209 cm^3
• Polarizability: 18.993656 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%