2-{[(2-fluorophenyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 243140
• Molecular Formular: C14H11FO2S
• Molecular Mass: 262.2993432
• Monoisotopic Mass: 262.04637881
• SMILES: c1(C(=O)O)c(SCc2c(F)cccc2)cccc1
• Canonical SMILES: Fc1ccccc1CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11FO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: PTQQBHWWGZQWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-[(2-fluorobenzyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD03549681
• PubChem SID: 164299050
• PubChem CID: 2462926

CALCULATED PROPERTIES

• Acid pKa: 3.4039726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9386683
• LogD (pH = 7.4): 0.6205348
• Log P: 4.022443
• Molar Refractivity: 70.9513 cm^3
• Polarizability: 26.797255 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.519

Product Information

• Purity: 95%