5-(3-chlorophenoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283718
• Molecular Formular: C12H9ClO3S
• Molecular Mass: 268.71606
• Monoisotopic Mass: 267.99609283
• SMILES: c1(sc(cc1)COc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)OCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H9ClO3S/c13-8-2-1-3-9(6-8)16-7-10-4-5-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: QIRNDRHHPZXSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenoxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenoxymethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(3-chlorophenoxymethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06804681
• PubChem SID: 180669249
• PubChem CID: 19620489

CALCULATED PROPERTIES

• Acid pKa: 3.334362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6967983
• LogD (pH = 7.4): 0.42840305
• Log P: 3.846996
• Molar Refractivity: 65.8688 cm^3
• Polarizability: 25.389345 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.189

Product Information

• Purity: 95%