2-(3,4-dimethoxyphenyl)-1λ4-chromen-1-ylium perchlorate

• ChemBase ID: 187050
• Molecular Formular: C17H15ClO7
• Molecular Mass: 366.7498
• Monoisotopic Mass: 366.0506305
• SMILES: [Cl](=O)(=O)(=O)[O-].[o+]1c(c2cc(c(cc2)OC)OC)ccc2c1cccc2
• Canonical SMILES: [O-][Cl](=O)(=O)=O.COc1ccc(cc1OC)c1ccc2c([o+]1)cccc2
• InChI: InChI=1S/C17H15O3.ClHO4/c1-18-16-10-8-13(11-17(16)19-2)15-9-7-12-5-3-4-6-14(12)20-15;2-1(3,4)5/h3-11H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: OIIDNDQGPZCGST-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1λ^4-chromen-1-ylium perchlorate
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1λ^4-chromen-1-ylium perchlorate

Database IDs

• PubChem SID: 164242960
• PubChem CID: 44655249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9669
• LogD (pH = 7.4): 3.9669
• Log P: 3.9669
• Molar Refractivity: 87.135 cm^3
• Polarizability: 32.436073 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Derivatives & analogs of Natural Compounds