(2E)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 306933
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: s1c(cc(c1)CO)/C=C/C(=O)O
• Canonical SMILES: OCc1csc(c1)/C=C/C(=O)O
• InChI: InChI=1S/C8H8O3S/c9-4-6-3-7(12-5-6)1-2-8(10)11/h1-3,5,9H,4H2,(H,10,11)/b2-1+
• InChIKey: STCGIEGJYVFIQZ-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(hydroxymethyl)-2-thienyl]acrylic acid

Database IDs

• CAS Number: 915923-92-1
• MDL Number: MFCD08059790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32218263
• LogD (pH = 7.4): -1.9309566
• Log P: 1.2816179
• Molar Refractivity: 46.7657 cm^3
• Polarizability: 17.380701 Å^3
• Polar Surface Area: 57.53 Å^2