5-methoxy-2-methyl-6-sulfo-1-benzofuran-3-carboxylic acid

• ChemBase ID: 190948
• Molecular Formular: C11H10O7S
• Molecular Mass: 286.2579
• Monoisotopic Mass: 286.01472366
• SMILES: c1(c2c(oc1C)cc(S(=O)(=O)O)c(c2)OC)C(=O)O
• Canonical SMILES: COc1cc2c(cc1S(=O)(=O)O)oc(c2C(=O)O)C
• InChI: InChI=1S/C11H10O7S/c1-5-10(11(12)13)6-3-8(17-2)9(19(14,15)16)4-7(6)18-5/h3-4H,1-2H3,(H,12,13)(H,14,15,16)
• InChIKey: NGWRXJLGPCUBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-methyl-6-sulfo-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-methoxy-2-methyl-6-sulfo-1-benzofuran-3-carboxylic acid

Database IDs

• PubChem SID: 164246858
• PubChem CID: 1594554

CALCULATED PROPERTIES

• Acid pKa: -2.463192
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7644696
• LogD (pH = 7.4): -4.4540243
• Log P: 1.012749
• Molar Refractivity: 64.3907 cm^3
• Polarizability: 26.074348 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds