methyl 5-methanesulfonyl-1-benzofuran-2-carboxylate

• ChemBase ID: 248700
• Molecular Formular: C11H10O5S
• Molecular Mass: 254.2591
• Monoisotopic Mass: 254.02489442
• SMILES: S(=O)(=O)(c1cc2cc(oc2cc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc2c(o1)ccc(c2)S(=O)(=O)C
• InChI: InChI=1S/C11H10O5S/c1-15-11(12)10-6-7-5-8(17(2,13)14)3-4-9(7)16-10/h3-6H,1-2H3
• InChIKey: IXRVBVHZMZTBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methanesulfonyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 5-methanesulfonyl-1-benzofuran-2-carboxylate
• Synonyms: methyl 5-methanesulfonyl-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164304610
• PubChem CID: 71758568

CALCULATED PROPERTIES

• Acid pKa: 19.688194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89615583
• LogD (pH = 7.4): 0.89615583
• Log P: 0.89615583
• Molar Refractivity: 60.8055 cm^3
• Polarizability: 25.158737 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.202

Product Information

• Purity: 95%