1-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 95864
• Molecular Formular: C14H8ClF5O2S2
• Molecular Mass: 402.787136
• Monoisotopic Mass: 401.95744028
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCSc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H8ClF5O2S2/c15-7-1-3-8(4-2-7)24(21,22)6-5-23-14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5-6H2
• InChIKey: NCOFKIVQWGXENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206558
• PubChem SID: 162082513
• PubChem CID: 2780543

CALCULATED PROPERTIES

• Acid pKa: 19.250765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4535503
• LogD (pH = 7.4): 4.4535503
• Log P: 4.4535503
• Molar Refractivity: 82.5029 cm^3
• Polarizability: 31.608068 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true