4-chlorophenyl 5-(dichloromethyl)furan-2-sulfonate

• ChemBase ID: 81382
• Molecular Formular: C11H7Cl3O4S
• Molecular Mass: 341.59488
• Monoisotopic Mass: 339.91306274
• SMILES: S(=O)(=O)(c1ccc(o1)C(Cl)Cl)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OS(=O)(=O)c1ccc(o1)C(Cl)Cl
• InChI: InChI=1S/C11H7Cl3O4S/c12-7-1-3-8(4-2-7)18-19(15,16)10-6-5-9(17-10)11(13)14/h1-6,11H
• InChIKey: SDHJYTQJUJNXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00105833
• PubChem SID: 162068501
• PubChem CID: 2777257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1995964
• LogD (pH = 7.4): 4.1995964
• Log P: 4.1995964
• Molar Refractivity: 72.3104 cm^3
• Polarizability: 29.240757 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true