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

• ChemBase ID: 266294
• Molecular Formular: C9H8BrFO2S
• Molecular Mass: 279.1260232
• Monoisotopic Mass: 277.94124072
• SMILES: c1(c(ccc(c1)Br)CSCC(=O)O)F
• Canonical SMILES: OC(=O)CSCc1ccc(cc1F)Br
• InChI: InChI=1S/C9H8BrFO2S/c10-7-2-1-6(8(11)3-7)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: UJDGKQXMGVZDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12169599
• PubChem SID: 164322204
• PubChem CID: 43384895

CALCULATED PROPERTIES

• Acid pKa: 3.100109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5518483
• LogD (pH = 7.4): -0.53905153
• Log P: 2.9223785
• Molar Refractivity: 57.6249 cm^3
• Polarizability: 22.123861 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%