2,4,6-trichlorophenyl 5-(dichloromethyl)furan-2-sulfonate

• ChemBase ID: 81381
• Molecular Formular: C11H5Cl5O4S
• Molecular Mass: 410.485
• Monoisotopic Mass: 407.83511804
• SMILES: S(=O)(=O)(c1ccc(o1)C(Cl)Cl)Oc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc(o1)C(Cl)Cl
• InChI: InChI=1S/C11H5Cl5O4S/c12-5-3-6(13)10(7(14)4-5)20-21(17,18)9-2-1-8(19-9)11(15)16/h1-4,11H
• InChIKey: WFEOHGPPUNVDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 5-(dichloromethyl)furan-2-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 5-(dichloromethyl)furan-2-sulfonate
• Synonyms: 2,4,6-trichlorophenyl 5-(dichloromethyl)furan-2-sulphonate

Database IDs

• MDL Number: MFCD00105832
• PubChem SID: 162068500
• PubChem CID: 2777256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4076858
• LogD (pH = 7.4): 5.4076858
• Log P: 5.4076858
• Molar Refractivity: 81.92 cm^3
• Polarizability: 33.25438 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false