methyl 4-(acetyloxy)thiophene-3-carboxylate

• ChemBase ID: 53788
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: O(c1c(C(=O)OC)csc1)C(=O)C
• Canonical SMILES: COC(=O)c1cscc1OC(=O)C
• InChI: InChI=1S/C8H8O4S/c1-5(9)12-7-4-13-3-6(7)8(10)11-2/h3-4H,1-2H3
• InChIKey: LULQEVLYHKUJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(acetyloxy)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-(acetyloxy)thiophene-3-carboxylate
• Synonyms: 4-Acetoxy-thiophene-3-carboxylic acid methyl ester; Methyl 4-acetoxythiophene-3-carboxylate

Database IDs

• CAS Number: 65369-31-5
• MDL Number: MFCD11227239
• PubChem SID: 162058551
• PubChem CID: 12520003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3644257
• LogD (pH = 7.4): 1.3644257
• Log P: 1.3644257
• Molar Refractivity: 46.3215 cm^3
• Polarizability: 17.994081 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%