methyl 4-methoxythiophene-2-carboxylate

• ChemBase ID: 285056
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(cc(cs1)OC)C(=O)OC
• Canonical SMILES: COc1csc(c1)C(=O)OC
• InChI: InChI=1S/C7H8O3S/c1-9-5-3-6(11-4-5)7(8)10-2/h3-4H,1-2H3
• InChIKey: HCXYSDHMZUIGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-methoxythiophene-2-carboxylate
• Synonyms: methyl 4-methoxythiophene-2-carboxylate

Database IDs

• MDL Number: MFCD17012823
• PubChem SID: 180670587
• PubChem CID: 12646620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7319329
• LogD (pH = 7.4): 1.7319329
• Log P: 1.7319329
• Molar Refractivity: 41.4364 cm^3
• Polarizability: 16.02511 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%