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

• ChemBase ID: 256583
• Molecular Formular: C13H9ClO2S
• Molecular Mass: 264.72736
• Monoisotopic Mass: 264.00117821
• SMILES: c1(sc(cc1)/C=C/C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)c1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClO2S/c14-10-3-1-2-9(8-10)12-6-4-11(17-12)5-7-13(15)16/h1-8H,(H,15,16)/b7-5+
• InChIKey: QFQDTSSZYXGBKD-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686930
• PubChem SID: 164312493
• PubChem CID: 28819653

CALCULATED PROPERTIES

• Acid pKa: 4.119778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9020627
• LogD (pH = 7.4): 1.2105418
• Log P: 4.2969437
• Molar Refractivity: 69.6749 cm^3
• Polarizability: 27.659191 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.704

Product Information

• Purity: 95%