(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase ID: 147277
• Molecular Formular: C13H8F9NO5S
• Molecular Mass: 461.2569488
• Monoisotopic Mass: 460.99794734
• SMILES: C1[C@@H]2C=C[C@H]1C1C2C(=O)N(C1=O)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)ON1C(=O)C2C(C1=O)[C@@H]1C[C@H]2C=C1)F
• InChI: InChI=1S/C13H8F9NO5S/c14-10(15,12(18,19)20)11(16,17)13(21,22)29(26,27)28-23-8(24)6-4-1-2-5(3-4)7(6)9(23)25/h1-2,4-7H,3H2/t4-,5+,6?,7?
• InChIKey: PNXSDOXXIOPXPY-DPTVFECHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: (1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^2,^6]dec-8-en-4-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: N-Hydroxy-5-norbornene-2,3-dicarboximide perfluoro-1-butanesulfonate; N-羟基-5-降冰片烯-2,3-二酰胺九氟丁烷磺酸

Database IDs

• CAS Number: 307531-76-6
• MDL Number: MFCD02683480
• PubChem SID: 24877802; 162241467
• PubChem CID: 16216938

CALCULATED PROPERTIES

• Acid pKa: 16.377567
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.044115
• LogD (pH = 7.4): 3.044115
• Log P: 3.044115
• Molar Refractivity: 72.9333 cm^3
• Polarizability: 28.096516 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethyl lactate: soluble50%; PGMEA: >50%; γ-butyrolactone: soluble50%
• Melting Point: 55-59 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% trace metals basis
• Grade: electronic grade
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Empirical Formula (Hill Notation): C13H8F9NO5S

DETAILS

Sigma Aldrich - 531111

Application
Cationic photoinitiator. Nonionic photoacid generator.
Packaging
1, 5 g in poly bottle