3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 268715
• Molecular Formular: C11H10O3S
• Molecular Mass: 222.2603
• Monoisotopic Mass: 222.03506518
• SMILES: c1(c(c2c(s1)cccc2)COC)C(=O)O
• Canonical SMILES: COCc1c(sc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10O3S/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: SXDVBKGOIYFFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11205090
• PubChem SID: 164324625
• PubChem CID: 43131934

CALCULATED PROPERTIES

• Acid pKa: 3.278464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3117971
• LogD (pH = 7.4): -0.9155039
• Log P: 2.5150697
• Molar Refractivity: 58.0055 cm^3
• Polarizability: 23.217203 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%