2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-sulfonate

• ChemBase ID: 96392
• Molecular Formular: C15H6Cl2F4O4S
• Molecular Mass: 429.1703528
• Monoisotopic Mass: 427.92999791
• SMILES: S(=O)(=O)(c1c(oc2c(c(c(c(c12)F)F)F)F)C)Oc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OS(=O)(=O)c1c(C)oc2c1c(F)c(F)c(c2F)F
• InChI: InChI=1S/C15H6Cl2F4O4S/c1-5-15(9-10(18)11(19)12(20)13(21)14(9)24-5)26(22,23)25-8-3-2-6(16)4-7(8)17/h2-4H,1H3
• InChIKey: UJDLFOLLIYORBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-sulfonate
• IUPAC Traditional name: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-sulfonate
• Synonyms: 2,4-dichlorophenyl 4,5,6,7-tetrafluoro-2-methylbenzo[b]furan-3-sulphonate

Database IDs

• MDL Number: MFCD00099681
• PubChem SID: 162083041
• PubChem CID: 2781436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3276534
• LogD (pH = 7.4): 5.3276534
• Log P: 5.3276534
• Molar Refractivity: 85.4064 cm^3
• Polarizability: 33.909676 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false