3-[(methylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 234099
• Molecular Formular: C11H10O3S
• Molecular Mass: 222.2603
• Monoisotopic Mass: 222.03506518
• SMILES: c1(c(c2c(o1)cccc2)CSC)C(=O)O
• Canonical SMILES: CSCc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10O3S/c1-15-6-8-7-4-2-3-5-9(7)14-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: DBQSGAWZWQUISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-[(methylthio)methyl]-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD05262736
• PubChem SID: 164290009
• PubChem CID: 2106596

CALCULATED PROPERTIES

• Acid pKa: 3.070151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18274571
• LogD (pH = 7.4): -0.88466597
• Log P: 2.580982
• Molar Refractivity: 59.5283 cm^3
• Polarizability: 23.780874 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.853

Product Information

• Purity: 95%