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

• ChemBase ID: 93445
• Molecular Formular: C7H4ClF5OS
• Molecular Mass: 266.616076
• Monoisotopic Mass: 265.95915453
• SMILES: S(c1cc(ccc1)C(=O)Cl)(F)(F)(F)(F)F
• Canonical SMILES: ClC(=O)c1cccc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H4ClF5OS/c8-7(14)5-2-1-3-6(4-5)15(9,10,11,12)13/h1-4H
• InChIKey: IDHIADOQLRPGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoro-$l^{6}-sulfanyl)benzoyl chloride
• IUPAC Traditional name: 3-(pentafluoro-$l^{6}-sulfanyl)benzoyl chloride
• Synonyms: 3-(Pentafluorothio)benzoyl chloride

Database IDs

• MDL Number: MFCD03788522
• PubChem SID: 162080130
• PubChem CID: 2779213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9196
• LogD (pH = 7.4): 3.9196
• Log P: 3.9196
• Molar Refractivity: 49.8513 cm^3
• Polarizability: 17.971275 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive