1-chloro-4-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 98284
• Molecular Formular: C6H4ClF5S
• Molecular Mass: 238.605976
• Monoisotopic Mass: 237.96423991
• SMILES: S(c1ccc(cc1)Cl)(F)(F)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4ClF5S/c7-5-1-3-6(4-2-5)13(8,9,10,11)12/h1-4H
• InChIKey: AZOPETVFRMSFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-chloro-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1-Chloro-4-(pentafluorosulphanyl)benzene; 1-Chloro-4-(pentafluorothio)benzene; 4-Chlorophenylsulphur pentafluoride

Database IDs

• CAS Number: 5310-68-9
• MDL Number: MFCD11501051
• PubChem SID: 162084731
• PubChem CID: 19692988

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4472
• LogD (pH = 7.4): 4.4472
• Log P: 4.4472
• Molar Refractivity: 43.5414 cm^3
• Polarizability: 16.024208 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant