5-(methoxymethyl)thiophene-2-carboxylic acid

• ChemBase ID: 30211
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(sc(cc1)COC)C(=O)O
• Canonical SMILES: COCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C7H8O3S/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: RYFSRJFRRLRADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(methoxymethyl)thiophene-2-carboxylic acid
• Synonyms: 5-Methoxymethyl-thiophene-2-carboxylic acid; 5-(methoxymethyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 61855-04-7
• MDL Number: MFCD02735563
• PubChem SID: 160993518
• PubChem CID: 588215

CALCULATED PROPERTIES

• Acid pKa: 3.3344114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59822446
• LogD (pH = 7.4): -1.8666556
• Log P: 1.5519263
• Molar Refractivity: 41.5553 cm^3
• Polarizability: 15.808837 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false