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

• ChemBase ID: 279296
• Molecular Formular: C11H10O4S
• Molecular Mass: 238.2597
• Monoisotopic Mass: 238.0299798
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CS(=O)C
• Canonical SMILES: CS(=O)Cc1c(oc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10O4S/c1-16(14)6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: WCAFVOOTIYLSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14613368
• PubChem SID: 164335206
• PubChem CID: 54595231

CALCULATED PROPERTIES

• Acid pKa: 3.0732217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1898985
• LogD (pH = 7.4): -3.259723
• Log P: 0.20550412
• Molar Refractivity: 61.285 cm^3
• Polarizability: 24.350624 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%