(2E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 253275
• Molecular Formular: C13H9FO2S
• Molecular Mass: 248.2727632
• Monoisotopic Mass: 248.03072875
• SMILES: c1(sc(cc1)/C=C/C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)c1ccc(cc1)F
• InChI: InChI=1S/C13H9FO2S/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: XTWCWHWCDDPEAK-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: 3-[5-(4-fluorophenyl)thien-2-yl]acrylic acid

Database IDs

• MDL Number: MFCD09040413
• PubChem SID: 164309185
• PubChem CID: 16227727

CALCULATED PROPERTIES

• Acid pKa: 4.1096845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4310975
• LogD (pH = 7.4): 0.74277484
• Log P: 3.835601
• Molar Refractivity: 65.0865 cm^3
• Polarizability: 25.451775 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.134

Product Information

• Purity: 95%