2-{[(2,4-dichlorophenyl)sulfanyl]methyl}-4,5,6,7-tetrafluoro-1-benzofuran

• ChemBase ID: 96445
• Molecular Formular: C15H6Cl2F4OS
• Molecular Mass: 381.1721528
• Monoisotopic Mass: 379.94525405
• SMILES: o1c2c(c(c(c(c2F)F)F)F)cc1CSc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)SCc1oc2c(c1)c(F)c(c(c2F)F)F
• InChI: InChI=1S/C15H6Cl2F4OS/c16-6-1-2-10(9(17)3-6)23-5-7-4-8-11(18)12(19)13(20)14(21)15(8)22-7/h1-4H,5H2
• InChIKey: BJOWRCQCMIANSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4-dichlorophenyl)sulfanyl]methyl}-4,5,6,7-tetrafluoro-1-benzofuran
• IUPAC Traditional name: 2-{[(2,4-dichlorophenyl)sulfanyl]methyl}-4,5,6,7-tetrafluoro-1-benzofuran
• Synonyms: 2-{[(2,4-dichlorophenyl)thio]methyl}-4,5,6,7-tetrafluorobenzo[b]furan

Database IDs

• MDL Number: MFCD00111383
• PubChem SID: 162083094
• PubChem CID: 2781513

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.924272
• LogD (pH = 7.4): 5.924272
• Log P: 5.924272
• Molar Refractivity: 82.8265 cm^3
• Polarizability: 31.904308 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false