3-(methanesulfonylmethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 268112
• Molecular Formular: C11H10O5S
• Molecular Mass: 254.2591
• Monoisotopic Mass: 254.02489442
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CS(=O)(=O)C
• Canonical SMILES: OC(=O)c1oc2c(c1CS(=O)(=O)C)cccc2
• InChI: InChI=1S/C11H10O5S/c1-17(14,15)6-8-7-4-2-3-5-9(7)16-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: TXSMHPZAXHCPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-(methanesulfonylmethyl)-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD12858549
• PubChem SID: 164324022
• PubChem CID: 47003221

CALCULATED PROPERTIES

• Acid pKa: 3.0633276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0921304
• LogD (pH = 7.4): -3.1541762
• Log P: 0.31239802
• Molar Refractivity: 61.0374 cm^3
• Polarizability: 24.943508 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.273

Product Information

• Purity: 95%