5,6-dimethoxy-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 44807
• Molecular Formular: C11H10O4S
• Molecular Mass: 238.2597
• Monoisotopic Mass: 238.0299798
• SMILES: c1(sc2c(c1)cc(c(c2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2sc(cc2cc1OC)C(=O)O
• InChI: InChI=1S/C11H10O4S/c1-14-7-3-6-4-10(11(12)13)16-9(6)5-8(7)15-2/h3-5H,1-2H3,(H,12,13)
• InChIKey: LIZUZUKHOVUSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethoxy-1-benzothiophene-2-carboxylic acid
• Synonyms: 5,6-Dimethoxy-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 23046-03-9
• MDL Number: MFCD08275132
• PubChem SID: 162049570
• PubChem CID: 268620

CALCULATED PROPERTIES

• Acid pKa: 3.3283277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16801085
• LogD (pH = 7.4): -1.0959948
• Log P: 2.3239503
• Molar Refractivity: 59.3648 cm^3
• Polarizability: 23.898687 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%