4-fluoro-3-(1,2,4-oxadiazol-3-ylmethanesulfonyl)benzoic acid

• ChemBase ID: 283053
• Molecular Formular: C10H7FN2O5S
• Molecular Mass: 286.2363832
• Monoisotopic Mass: 286.00597055
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)Cc1ncon1
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)Cc1nocn1)C(=O)O
• InChI: InChI=1S/C10H7FN2O5S/c11-7-2-1-6(10(14)15)3-8(7)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15)
• InChIKey: ZVVBTIZMWYPPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(1,2,4-oxadiazol-3-ylmethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(1,2,4-oxadiazol-3-ylmethanesulfonyl)benzoic acid
• Synonyms: 4-fluoro-3-[(1,2,4-oxadiazol-3-ylmethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD12633225
• PubChem SID: 180668584
• PubChem CID: 43140890

CALCULATED PROPERTIES

• Acid pKa: 3.9381447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6918595
• LogD (pH = 7.4): -2.3430574
• Log P: 0.8777034
• Molar Refractivity: 62.0246 cm^3
• Polarizability: 23.404297 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%