[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]benzene

• ChemBase ID: 244060
• Molecular Formular: C8H6ClF3S
• Molecular Mass: 226.6464496
• Monoisotopic Mass: 225.98308353
• SMILES: C(C(Sc1ccccc1)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)Sc1ccccc1
• InChI: InChI=1S/C8H6ClF3S/c9-7(8(10,11)12)13-6-4-2-1-3-5-6/h1-5,7H
• InChIKey: DNPFZFBQTDNMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-chloro-2,2,2-trifluoroethyl)sulfanyl]benzene
• IUPAC Traditional name: [(1-chloro-2,2,2-trifluoroethyl)sulfanyl]benzene
• Synonyms: [(1-chloro-2,2,2-trifluoroethyl)thio]benzene

Database IDs

• MDL Number: MFCD06660748
• PubChem SID: 164299970
• PubChem CID: 4961754

CALCULATED PROPERTIES

• Acid pKa: 18.276766
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1588883
• LogD (pH = 7.4): 4.1588883
• Log P: 4.1588883
• Molar Refractivity: 48.5889 cm^3
• Polarizability: 18.271366 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.442

Product Information

• Purity: 95%