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

• ChemBase ID: 254443
• Molecular Formular: C13H9ClO2S
• Molecular Mass: 264.72736
• Monoisotopic Mass: 264.00117821
• SMILES: c1(sc(cc1)/C=C/C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClO2S/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: GJSGWEBGESDTBT-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802183
• PubChem SID: 164310353
• PubChem CID: 17535111

CALCULATED PROPERTIES

• Acid pKa: 4.1356077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9171383
• LogD (pH = 7.4): 1.2207252
• Log P: 4.2969437
• Molar Refractivity: 69.6749 cm^3
• Polarizability: 27.671686 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.454

Product Information

• Purity: 95%