5-(4-chloro-3-methylphenoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283661
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: c1(sc(cc1)COc1cc(c(cc1)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H11ClO3S/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: WYSDZWJUDBKFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-methylphenoxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-chloro-3-methylphenoxymethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-chloro-3-methylphenoxymethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06804680
• PubChem SID: 180669192
• PubChem CID: 19620488

CALCULATED PROPERTIES

• Acid pKa: 3.334362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2102196
• LogD (pH = 7.4): 0.94182444
• Log P: 4.3604174
• Molar Refractivity: 70.91 cm^3
• Polarizability: 27.134224 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.688

Product Information

• Purity: 95%