4-fluoro-3-[(methylsulfanyl)methyl]benzoic acid

• ChemBase ID: 285659
• Molecular Formular: C9H9FO2S
• Molecular Mass: 200.2299632
• Monoisotopic Mass: 200.03072875
• SMILES: C(=O)(c1cc(c(cc1)F)CSC)O
• Canonical SMILES: CSCc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C9H9FO2S/c1-13-5-7-4-6(9(11)12)2-3-8(7)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: OFQRPVIMNPPWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(methylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-fluoro-3-[(methylsulfanyl)methyl]benzoic acid
• Synonyms: 4-fluoro-3-[(methylsulfanyl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD17288059
• PubChem SID: 180671190
• PubChem CID: 63097913

CALCULATED PROPERTIES

• Acid pKa: 4.1816993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3085389
• LogD (pH = 7.4): -0.40126538
• Log P: 2.6445594
• Molar Refractivity: 51.0261 cm^3
• Polarizability: 19.108002 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.874

Product Information

• Purity: 95%