1-iodo-3-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 93432
• Molecular Formular: C6H4F5IS
• Molecular Mass: 330.057446
• Monoisotopic Mass: 329.89986023
• SMILES: S(c1cc(ccc1)I)(F)(F)(F)(F)F
• Canonical SMILES: Ic1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4F5IS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4H
• InChIKey: OPPXUPGOUVHFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-iodo-3-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1-Iodo-3-(pentafluorothio)benzene; 1-Iodo-3-(pentafluorosulphanyl)benzene; 3-Iodophenylsulphur pentafluoride

Database IDs

• CAS Number: 286947-67-9
• MDL Number: MFCD03788513
• PubChem SID: 162080117
• PubChem CID: 2779197

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.9198
• LogD (pH = 7.4): 4.9198
• Log P: 4.9198
• Molar Refractivity: 52.0991 cm^3
• Polarizability: 19.62189 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 57°C/0.75mm
• Density: 2.06

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon