4,6-dimethoxybenzene-1,3-disulfonyl dichloride

• ChemBase ID: 117958
• Molecular Formular: C8H8Cl2O6S2
• Molecular Mass: 335.18152
• Monoisotopic Mass: 333.91393534
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)c(cc1OC)OC)Cl
• Canonical SMILES: COc1cc(OC)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8Cl2O6S2/c1-15-5-3-6(16-2)8(18(10,13)14)4-7(5)17(9,11)12/h3-4H,1-2H3
• InChIKey: SDKJJAKGOABBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxybenzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: 4,6-dimethoxybenzene-1,3-disulfonyl dichloride
• Synonyms: 4,6-dimethoxybenzene-1,3-disulfonyl dichloride

Database IDs

• CAS Number: 80585-40-6
• MDL Number: MFCD09033910
• PubChem SID: 162090829
• PubChem CID: 13195833

CALCULATED PROPERTIES

• Acid pKa: 19.679934
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5505093
• LogD (pH = 7.4): 1.5505093
• Log P: 1.5505093
• Molar Refractivity: 67.3728 cm^3
• Polarizability: 27.814993 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 2.188
• Hydrophobicity(logP): -1.794

Product Information

• Purity: 95%; 95+%