2-{[(4-fluorophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 24779
• Molecular Formular: C9H9FO2S
• Molecular Mass: 200.2299632
• Monoisotopic Mass: 200.03072875
• SMILES: C(=O)(O)CSCc1ccc(F)cc1
• Canonical SMILES: OC(=O)CSCc1ccc(cc1)F
• InChI: InChI=1S/C9H9FO2S/c10-8-3-1-7(2-4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: ORCMGWGLMCFUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-fluorophenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(4-Fluorobenzyl)thio]acetic acid

Database IDs

• CAS Number: 65051-24-3
• MDL Number: MFCD03407477
• PubChem SID: 160988086
• PubChem CID: 776741

CALCULATED PROPERTIES

• Acid pKa: 3.8597796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5091424
• LogD (pH = 7.4): -1.0802798
• Log P: 2.153626
• Molar Refractivity: 50.0021 cm^3
• Polarizability: 19.141333 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%