pentafluorophenyl 4-acetamidobenzene-1-sulfonate

• ChemBase ID: 40162
• Molecular Formular: C14H8F5NO4S
• Molecular Mass: 381.274636
• Monoisotopic Mass: 381.00941984
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H8F5NO4S/c1-6(21)20-7-2-4-8(5-3-7)25(22,23)24-14-12(18)10(16)9(15)11(17)13(14)19/h2-5H,1H3,(H,20,21)
• InChIKey: CBRMRUOIHTWWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-acetamidobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4-acetamidobenzenesulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl 4-(acetylamino)benzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 4-(acetylamino)-benzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 4-(acetylamino)benzenesulphonate

Database IDs

• MDL Number: MFCD05975141
• PubChem SID: 162044925
• PubChem CID: 2782922

CALCULATED PROPERTIES

• Acid pKa: 13.338657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1412919
• LogD (pH = 7.4): 3.1412914
• Log P: 3.1412919
• Molar Refractivity: 76.8854 cm^3
• Polarizability: 28.713892 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

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

Product Information

• Purity: >95%