5-(2-methoxyphenoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 283692
• Molecular Formular: C13H12O4S
• Molecular Mass: 264.29698
• Monoisotopic Mass: 264.04562986
• SMILES: c1(sc(cc1)COc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1OCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C13H12O4S/c1-16-10-4-2-3-5-11(10)17-8-9-6-7-12(18-9)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: SFZNBJPBZIMGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06804708
• PubChem SID: 180669223
• PubChem CID: 19620518

CALCULATED PROPERTIES

• Acid pKa: 3.3343618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93508226
• LogD (pH = 7.4): -0.33331293
• Log P: 3.0852802
• Molar Refractivity: 67.5272 cm^3
• Polarizability: 26.01058 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.075

Product Information

• Purity: 95%