5-(2-chloro-4-fluorophenoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283665
• Molecular Formular: C12H8ClFO3S
• Molecular Mass: 286.7065232
• Monoisotopic Mass: 285.98667102
• SMILES: c1(sc(cc1)COc1c(cc(cc1)F)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H8ClFO3S/c13-9-5-7(14)1-3-10(9)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: ZGFFSPKCSZGCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(2-chloro-4-fluorophenoxymethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06804713
• PubChem SID: 180669196
• PubChem CID: 19620523

CALCULATED PROPERTIES

• Acid pKa: 3.334362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8395002
• LogD (pH = 7.4): 0.571105
• Log P: 3.989698
• Molar Refractivity: 66.0852 cm^3
• Polarizability: 25.194897 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.151

Product Information

• Purity: 95%