3-(2-methoxyphenyl)thiophene-2-carboxylic acid

• ChemBase ID: 289584
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: O=C(c1c(c2ccccc2OC)ccs1)O
• Canonical SMILES: COc1ccccc1c1ccsc1C(=O)O
• InChI: InChI=1S/C12H10O3S/c1-15-10-5-3-2-4-8(10)9-6-7-16-11(9)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: QBWDBOONGOMYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyphenyl)thiophene-2-carboxylic acid
• Synonyms: 3-(2-Methoxyphenyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 666841-74-3
• PubChem SID: 180675115
• PubChem CID: 43145235

CALCULATED PROPERTIES

• Acid pKa: 3.2895405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84048784
• LogD (pH = 7.4): -0.3950309
• Log P: 3.0332642
• Molar Refractivity: 61.8035 cm^3
• Polarizability: 24.794989 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%