2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulfonate

• ChemBase ID: 81313
• Molecular Formular: C11H6Cl4O4S
• Molecular Mass: 376.03994
• Monoisotopic Mass: 373.87409039
• SMILES: S(=O)(=O)(c1ccc(o1)C(Cl)Cl)Oc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OS(=O)(=O)c1ccc(o1)C(Cl)Cl
• InChI: InChI=1S/C11H6Cl4O4S/c12-6-1-2-8(7(13)5-6)19-20(16,17)10-4-3-9(18-10)11(14)15/h1-5,11H
• InChIKey: PXVRYACZMJKDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulfonate
• IUPAC Traditional name: 2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulfonate
• Synonyms: 2,4-dichlorophenyl 5-(dichloromethyl)furan-2-sulphonate

Database IDs

• MDL Number: MFCD00103927
• PubChem SID: 162068432
• PubChem CID: 2777184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.803641
• LogD (pH = 7.4): 4.803641
• Log P: 4.803641
• Molar Refractivity: 77.1152 cm^3
• Polarizability: 31.242006 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true