4-methoxy-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 293346
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: O=C(c1cc2c(OC)cccc2s1)O
• Canonical SMILES: COc1cccc2c1cc(s2)C(=O)O
• InChI: InChI=1S/C10H8O3S/c1-13-7-3-2-4-8-6(7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: HTOLZPMMZRKTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-Methoxybenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 476199-14-1
• MDL Number: MFCD07371550
• PubChem SID: 180678877
• PubChem CID: 22721629

CALCULATED PROPERTIES

• Acid pKa: 3.3499918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34630865
• LogD (pH = 7.4): -0.9334006
• Log P: 2.4816217
• Molar Refractivity: 52.9016 cm^3
• Polarizability: 21.36583 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%