1-[2-(4-chlorobenzenesulfonyl)ethanesulfonyl]-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 95865
• Molecular Formular: C14H8ClF5O4S2
• Molecular Mass: 434.785936
• Monoisotopic Mass: 433.94726952
• SMILES: S(=O)(=O)(c1c(c(c(c(c1F)F)F)F)F)CCS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H8ClF5O4S2/c15-7-1-3-8(4-2-7)25(21,22)5-6-26(23,24)14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5-6H2
• InChIKey: FNJOEOPAPYQOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorobenzenesulfonyl)ethanesulfonyl]-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-[2-(4-chlorobenzenesulfonyl)ethanesulfonyl]-2,3,4,5,6-pentafluorobenzene
• Synonyms: 1-({2-[(4-chlorophenyl)sulphonyl]ethyl}sulphonyl)-2,3,4,5,6-pentafluorobenzene

Database IDs

• MDL Number: MFCD00114091
• PubChem SID: 162082514
• PubChem CID: 2780545

CALCULATED PROPERTIES

• Log P: 3.0775166
• Molar Refractivity: 83.0478 cm^3
• Polarizability: 32.92969 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.878687
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0775166
• LogD (pH = 7.4): 3.0775166