5-bromo-2,4-dimethoxybenzene-1,3-disulfonyl dichloride

• ChemBase ID: 269486
• Molecular Formular: C8H7BrCl2O6S2
• Molecular Mass: 414.07758
• Monoisotopic Mass: 411.8244473
• SMILES: c1(S(=O)(=O)Cl)c(c(S(=O)(=O)Cl)c(c(c1)Br)OC)OC
• Canonical SMILES: COc1c(c(OC)c(cc1S(=O)(=O)Cl)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7BrCl2O6S2/c1-16-6-4(9)3-5(18(10,12)13)7(17-2)8(6)19(11,14)15/h3H,1-2H3
• InChIKey: QCDPKOVPRRSBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dimethoxybenzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: 5-bromo-2,4-dimethoxybenzene-1,3-disulfonyl dichloride
• Synonyms: 5-bromo-2,4-dimethoxybenzene-1,3-disulfonyl dichloride

Database IDs

• MDL Number: MFCD16990646
• PubChem SID: 164325396
• PubChem CID: 50989182

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.319262
• LogD (pH = 7.4): 2.319262
• Log P: 2.319262
• Molar Refractivity: 74.9956 cm^3
• Polarizability: 30.916039 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.09

Product Information

• Purity: 95%