3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl methanesulfonate

• ChemBase ID: 212573
• Molecular Formular: C18H16O7S
• Molecular Mass: 376.38044
• Monoisotopic Mass: 376.06167385
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OS(=O)(=O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(cc2oc1=O)OS(=O)(=O)C)OC
• InChI: InChI=1S/C18H16O7S/c1-22-12-6-7-16(23-2)14(9-12)15-8-11-4-5-13(25-26(3,20)21)10-17(11)24-18(15)19/h4-10H,1-3H3
• InChIKey: JSCQJFTYEZUMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl methanesulfonate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl methanesulfonate

Database IDs

• PubChem SID: 164268483
• PubChem CID: 4965254

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2384048
• LogD (pH = 7.4): 2.2384048
• Log P: 2.2384048
• Molar Refractivity: 93.6605 cm^3
• Polarizability: 37.14216 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds