(2E)-3-(1-benzothiophen-3-yl)prop-2-enoic acid

• ChemBase ID: 252449
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: s1cc(/C=C/C(=O)O)c2c1cccc2
• Canonical SMILES: OC(=O)/C=C/c1csc2c1cccc2
• InChI: InChI=1S/C11H8O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H,(H,12,13)/b6-5+
• InChIKey: OCCNZXOFXUAHOB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-benzothiophen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-benzothiophen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-benzothien-3-yl)acrylic acid

Database IDs

• CAS Number: 5381-29-3
• MDL Number: MFCD00090386
• PubChem SID: 164308359
• PubChem CID: 15363017

CALCULATED PROPERTIES

• Acid pKa: 4.466586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9416218
• LogD (pH = 7.4): 0.17630911
• Log P: 3.012111
• Molar Refractivity: 56.4 cm^3
• Polarizability: 22.354773 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%