pentafluorophenyl 4-cyanobenzene-1-sulfonate

• ChemBase ID: 40678
• Molecular Formular: C13H4F5NO3S
• Molecular Mass: 349.232776
• Monoisotopic Mass: 348.98320509
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H4F5NO3S/c14-8-9(15)11(17)13(12(18)10(8)16)22-23(20,21)7-3-1-6(5-19)2-4-7/h1-4H
• InChIKey: HKXQPGWUQBZUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-cyanobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4-cyanobenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 4-cyanobenzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 4-cyanobenzenesulphonate

Database IDs

• MDL Number: MFCD06659542
• PubChem SID: 162045441
• PubChem CID: 2783228

CALCULATED PROPERTIES

• Molar Refractivity: 67.744 cm^3
• Polarizability: 25.6493 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7596776
• LogD (pH = 7.4): 3.7596776
• Log P: 3.7596776

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%