3-[5-(2-carboxyeth-1-en-1-yl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 86206
• Molecular Formular: C10H8O4S
• Molecular Mass: 224.23312
• Monoisotopic Mass: 224.01432974
• SMILES: s1c(ccc1/C=C/C(=O)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)/C=C/C(=O)O
• InChI: InChI=1S/C10H8O4S/c11-9(12)5-3-7-1-2-8(15-7)4-6-10(13)14/h1-6H,(H,11,12)(H,13,14)
• InChIKey: FHZOVGZTZSYHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-carboxyeth-1-en-1-yl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-(2-carboxyeth-1-en-1-yl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: 3-[5-(2-carboxyvinyl)-2-thienyl]acrylic acid

Database IDs

• MDL Number: MFCD00278726
• PubChem SID: 162073322
• PubChem CID: 5712533

CALCULATED PROPERTIES

• Acid pKa: 3.6462533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57743794
• LogD (pH = 7.4): -3.8563132
• Log P: 2.3442476
• Molar Refractivity: 56.7358 cm^3
• Polarizability: 20.82337 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true