7-methoxy-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 85446
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: s1c2c(cccc2OC)cc1C(=O)O
• Canonical SMILES: COc1cccc2c1sc(c2)C(=O)O
• InChI: InChI=1S/C10H8O3S/c1-13-7-4-2-3-6-5-8(10(11)12)14-9(6)7/h2-5H,1H3,(H,11,12)
• InChIKey: QJWNYHKOXLTWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 7-methoxy-1-benzothiophene-2-carboxylic acid
• Synonyms: 7-Methoxybenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 88791-07-5
• MDL Number: MFCD01830203
• PubChem SID: 162072562
• PubChem CID: 821751

CALCULATED PROPERTIES

• Acid pKa: 3.352304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3485122
• LogD (pH = 7.4): -0.9328639
• Log P: 2.4816217
• Molar Refractivity: 52.9016 cm^3
• Polarizability: 21.374716 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true