2-chloro-4-(2-chloro-2-phenylethanesulfonyl)-1-fluorobenzene

• ChemBase ID: 95403
• Molecular Formular: C14H11Cl2FO2S
• Molecular Mass: 333.2053432
• Monoisotopic Mass: 331.98408417
• SMILES: S(=O)(=O)(c1ccc(c(c1)Cl)F)CC(c1ccccc1)Cl
• Canonical SMILES: ClC(c1ccccc1)CS(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H11Cl2FO2S/c15-12-8-11(6-7-14(12)17)20(18,19)9-13(16)10-4-2-1-3-5-10/h1-8,13H,9H2
• InChIKey: ZJBXMTBRZXTWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2-chloro-2-phenylethanesulfonyl)-1-fluorobenzene
• IUPAC Traditional name: 2-chloro-4-(2-chloro-2-phenylethanesulfonyl)-1-fluorobenzene
• Synonyms: 2-chloro-4-[(2-chloro-2-phenylethyl)sulphonyl]-1-fluorobenzene

Database IDs

• MDL Number: MFCD00177901
• PubChem SID: 162082052
• PubChem CID: 2779707

CALCULATED PROPERTIES

• Acid pKa: 18.945215
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.16122
• LogD (pH = 7.4): 4.16122
• Log P: 4.16122
• Molar Refractivity: 78.2123 cm^3
• Polarizability: 31.211815 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true