1-iodo-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 94529
• Molecular Formular: C7H4F3IS
• Molecular Mass: 304.0713396
• Monoisotopic Mass: 303.90305379
• SMILES: S(c1ccc(cc1)I)C(F)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)I)(F)F
• InChI: InChI=1S/C7H4F3IS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H
• InChIKey: RIVGBAIATPAXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-iodo-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-[(Trifluoromethyl)thio]iodobenzene

Database IDs

• MDL Number: MFCD09258931
• PubChem SID: 162081183
• PubChem CID: 26985210

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8709164
• LogD (pH = 7.4): 4.8709164
• Log P: 4.8709164
• Molar Refractivity: 52.406 cm^3
• Polarizability: 20.055525 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true