5-[(4-fluorobenzenesulfinyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 34999
• Molecular Formular: C12H9FO4S
• Molecular Mass: 268.2608632
• Monoisotopic Mass: 268.02055799
• SMILES: c1(oc(CS(=O)c2ccc(cc2)F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)S(=O)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9FO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: NJFIICUXNGPLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorobenzenesulfinyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-fluorobenzenesulfinyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-{[(4-Fluorophenyl)sulfinyl]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD12027192
• PubChem SID: 160998306
• PubChem CID: 25219590

CALCULATED PROPERTIES

• Acid pKa: 3.1155086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9923842
• LogD (pH = 7.4): -2.0953078
• Log P: 1.3638554
• Molar Refractivity: 64.8558 cm^3
• Polarizability: 24.364666 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false