pentafluorophenyl 3-nitrobenzene-1-sulfonate

• ChemBase ID: 39855
• Molecular Formular: C12H4F5NO5S
• Molecular Mass: 369.220876
• Monoisotopic Mass: 368.97303433
• SMILES: c1(cccc(c1)[N+](=O)[O-])S(=O)(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-2-5(4-6)18(19)20/h1-4H
• InChIKey: JWVLENLDKBAWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 3-nitrobenzenesulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl 3-nitrobenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 3-nitrobenzenesulfonate

Database IDs

• MDL Number: MFCD05975121
• PubChem SID: 161003162
• PubChem CID: 2783097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8435655
• LogD (pH = 7.4): 3.8435655
• Log P: 3.8435655
• Molar Refractivity: 69.3471 cm^3
• Polarizability: 25.954556 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 68 °C; 67-68°C

Safety Information

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

Product Information

• Purity: >95%