2-(4-difluoromethanesulfonylphenyl)acetic acid

• ChemBase ID: 278317
• Molecular Formular: C9H8F2O4S
• Molecular Mass: 250.2192264
• Monoisotopic Mass: 250.01113618
• SMILES: S(=O)(=O)(C(F)F)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)C(F)F
• InChI: InChI=1S/C9H8F2O4S/c10-9(11)16(14,15)7-3-1-6(2-4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: CDCGAFJAGLMQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-difluoromethanesulfonylphenyl)acetic acid
• IUPAC Traditional name: (4-difluoromethanesulfonylphenyl)acetic acid
• Synonyms: 2-[4-(difluoromethane)sulfonylphenyl]acetic acid

Database IDs

• MDL Number: MFCD19982533
• PubChem SID: 164334227
• PubChem CID: 53621890

CALCULATED PROPERTIES

• Acid pKa: 3.3752413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.061366227
• LogD (pH = 7.4): -1.3591777
• Log P: 2.0498638
• Molar Refractivity: 51.1504 cm^3
• Polarizability: 20.267563 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%