1-(2-chloro-2-phenylethanesulfonyl)-2,4-difluorobenzene

• ChemBase ID: 95402
• Molecular Formular: C14H11ClF2O2S
• Molecular Mass: 316.7507464
• Monoisotopic Mass: 316.01363471
• SMILES: S(=O)(=O)(c1ccc(cc1F)F)CC(c1ccccc1)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)CC(c1ccccc1)Cl
• InChI: InChI=1S/C14H11ClF2O2S/c15-12(10-4-2-1-3-5-10)9-20(18,19)14-7-6-11(16)8-13(14)17/h1-8,12H,9H2
• InChIKey: SEUDEEOHCCEZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00109859
• PubChem SID: 162082051
• PubChem CID: 2779706

CALCULATED PROPERTIES

• Acid pKa: 18.8109
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6998775
• LogD (pH = 7.4): 3.6998775
• Log P: 3.6998775
• Molar Refractivity: 73.6239 cm^3
• Polarizability: 29.0118 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true