N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase ID: 143264
• Molecular Formular: C12H13F6NO4S2
• Molecular Mass: 413.3563392
• Monoisotopic Mass: 413.01901922
• SMILES: CC(C)(C)c1ccc(cc1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)N(S(=O)(=O)C(F)(F)F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H13F6NO4S2/c1-10(2,3)8-4-6-9(7-5-8)19(24(20,21)11(13,14)15)25(22,23)12(16,17)18/h4-7H,1-3H3
• InChIKey: JSAPQUASEXOFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• Synonyms: N-[4-(1,1-Dimethylethyl)phenyl]-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-methanesulfonamide; N-(4-tert-Butylphenyl)bis(trifluoromethanesulfonimide); N-(4-叔丁基苯基)双(三氟甲烷磺酰亚胺)

Database IDs

• CAS Number: 121287-02-3
• MDL Number: MFCD16875668
• PubChem SID: 162237485
• PubChem CID: 15602477

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5919094
• LogD (pH = 7.4): 5.5919094
• Log P: 5.5919094
• Molar Refractivity: 75.4748 cm^3
• Polarizability: 30.094297 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 108-112 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13F6NO4S2

DETAILS

Sigma Aldrich - 725234

Packaging
5, 25 g in glass bottle
Application
Reactant for synthesis of spirastrellolide F methyl ester1