3-(pentafluoro-$l^{6}-sulfanyl)benzonitrile

• ChemBase ID: 93442
• Molecular Formular: C7H4F5NS
• Molecular Mass: 229.170376
• Monoisotopic Mass: 228.99846123
• SMILES: S(c1cc(ccc1)C#N)(F)(F)(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-2-6(4-7)5-13/h1-4H
• InChIKey: SBTPAYUKMXEQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-$l^{6}-sulfanyl)benzonitrile
• IUPAC Traditional name: 3-(pentafluoro-$l^{6}-sulfanyl)benzonitrile
• Synonyms: 3-Cyanophenylsulphur pentafluoride; 3-(Pentafluorothio)benzonitrile

Database IDs

• MDL Number: MFCD03788520
• PubChem SID: 162080127
• PubChem CID: 2779211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7442
• LogD (pH = 7.4): 3.7442
• Log P: 3.7442
• Molar Refractivity: 44.4582 cm^3
• Polarizability: 15.853517 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant