(2E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 249556
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: c1(sc(cc1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C13H10O2S/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-9H,(H,14,15)/b9-7+
• InChIKey: UMDVSCUPOVDRQE-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-phenylthien-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD06205337
• PubChem SID: 164305466
• PubChem CID: 6235492

CALCULATED PROPERTIES

• Acid pKa: 4.4540467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6109598
• LogD (pH = 7.4): 0.84713745
• Log P: 3.692899
• Molar Refractivity: 64.8701 cm^3
• Polarizability: 25.803675 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.983

Product Information

• Purity: 95%