1,1,2,2,2-pentafluoro-N-(pentafluoroethanesulfonyl)ethane-1-sulfonamide

• ChemBase ID: 93282
• Molecular Formular: C4HF10NO4S2
• Molecular Mass: 381.169072
• Monoisotopic Mass: 380.91873172
• SMILES: S(=O)(=O)(NS(=O)(=O)C(C(F)(F)F)(F)F)C(F)(F)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)NS(=O)(=O)C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C4HF10NO4S2/c5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h15H
• InChIKey: DOYSIZKQWJYULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,2-pentafluoro-N-(pentafluoroethanesulfonyl)ethane-1-sulfonamide
• IUPAC Traditional name: 1,1,2,2,2-pentafluoro-N-(pentafluoroethanesulfonyl)ethanesulfonamide
• Synonyms: Bis(pentafluoroethylsulfonyl)imide; N,N-Bis(pentafluoroethanesulphonyl)imide; 双(五氟乙烷磺酰基)亚胺

Database IDs

• CAS Number: 152894-10-5
• MDL Number: MFCD03092990
• PubChem SID: 162079967
• PubChem CID: 2779028

CALCULATED PROPERTIES

• Acid pKa: -0.07462919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2291446
• LogD (pH = 7.4): 3.2291455
• Log P: 2.321088
• Molar Refractivity: 44.1126 cm^3
• Polarizability: 18.185072 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.5%; 98%
• Empirical Formula (Hill Notation): C4HF10NO4S2

DETAILS

Sigma Aldrich - 670464

包装
25 g in poly bottle
5 g in poly tube