54010-75-2|Zinc(II) trifluoromethanesulfonate| Ambeed

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Structure of Zinc trifluoromethanesulfonate
CAS No.: 54010-75-2

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Quality Control of [ 54010-75-2 ] Purity: 98% SDS Specification

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Product Citations Show More

Potential-Dependent ATR-SEIRAS and EQCM-D Analysis of Interphase Formation in Zinc Battery Electrolytes

Betts, Katherine ; Jiang, Yuhan ; Frailey, Michael ; Yohannes, Kidus ; Feng, Zhange ;

DOI: 10.1021/acsami.4c15318 PubMed ID: 39492667 ACS Appl. Mater. Interfaces,2024,16(45):63026-63038.

Abstract: With the heightening interest in bivalent battery technology, there arises a necessity for a thorough investigation into zinc-ion battery (ZIB) electrolytes, accommodating their chemical attributes and potential-dependent structural dynamics. While the phenomenon of in situ solid electrolyte interphase formation is extensively documented in lithium-ion batteries, its analogous occurrences in ZIBs remain limited. Herein is a comparative study of three zinc electrolytes of interest: ZnSO₄, ZnOTF, and Zn(TFSI)₂/LiTFSI hybrid water-in-salt electrolyte. Additionally, the impact of an acetonitrile additive is scrutinized, with a comparative assessment of the interfacial behavior in aqueous solutions. Utilizing ATR-SEIRAS, potential-dependent alterations in the composition of the electrolyte/electrode interface were monitored, while EQCM-D facilitated a comprehensive understanding of variations in the mass and structural properties of the adsorbed layer. Aqueous ZnSO₄ demonstrated the accumulation of porous Zn₄SO₄(OH)₆·xH₂O at negative potentials, leading to a mass of 1.47 μg cm⁻² after five cycles. Bisulfate formation was observed at positive potentials. SEIRAS measurements for ZnOTF demonstrated reorientation and surface adsorption of CF₃SO₃⁻ to favor CF₃ at the surface for positive potentials, and acetonitrile showed increased stability for the electrode at negative potentials. The additive was also reported to lead to the accumulation of a substantial passivation layer with viscoelastic properties. The zinc water-in-salt showed exceptional surface stability at negative potentials and a widened potential window. A thin rigid zinc SEI layer is reported with a mass of 0.7 μg cm⁻² . The compositional intricacies of these surface structures are discussed in relation to their solvent conditions. This investigation not only sheds light on the initial charge/discharge cycles in ZIBs but also underscores their pivotal role in instigating enduring transformations that can significantly influence their long-term cycling performance.

Purchased from AmBeed: 54010-75-2

Catalytic Thioglycoside Activation with Diazo-Derived Copper Carbenes

Singh, Surya Pratap ; Chaudhary, Umesh ; Sharma, Indrajeet ;

DOI: 10.3390/molecules29225367 Molecules,2024,29(22):5367.

Abstract: Traditional glycosylation methods using thioglycosides often require harsh conditions or expensive metal catalysts. This study presents a more sustainable alternative by employing copper, an earth-abundant catalyst. We developed diazo-based thioglycoside donors that, through copper catalysis, undergo intramolecular activation to form glycosyl sulfonium ions, leading to the generation of oxocarbenium ions. This versatile approach efficiently accommodates a variety of O-nucleophiles, including primary, secondary, and tertiary, as well as complex bioactive molecules. It is compatible with various glycosyl donors and protecting groups, including superarmed, armed, and disarmed systems. Notably, the methodology operates orthogonally to traditional thioglycoside and alkyne donors and has been successfully applied to the orthogonal iterative synthesis of trisaccharides. Mechanistic insights were gained by studying the electronic effects of electron-donating (OMe) and electron-withdrawing (NO₂) groups on the donors, offering a valuable understanding of the intramolecular reaction pathway.

Keywords: earth-abundant metals ; copper catalysis ; thioglycoside donor ; orthogonal reactivity ; iterative synthesis ; intramolecular activation

Purchased from AmBeed: 15956-28-2 ; 54010-75-2 ; 13877-16-2

Product Details of [ 54010-75-2 ]

CAS No. :	54010-75-2
Formula :	C₂F₆O₆S₂Zn
M.W :	363.55
SMILES Code :	O=S(C(F)(F)F)([O-])=O.O=S(C(F)(F)F)([O-])=O.[Zn+2]
MDL No. :	MFCD00013229
InChI Key :	CITILBVTAYEWKR-UHFFFAOYSA-L
Pubchem ID :	104671

Safety of [ 54010-75-2 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P280-P305+P351+P338-P310
Class:	8
UN#:	3261
Packing Group:	Ⅱ

Computational Chemistry of [ 54010-75-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	2
Num. H-bond acceptors	12.0
Num. H-bond donors	0.0
Molar Refractivity	31.59
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	131.16 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	-46.97
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.64
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	4.78
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.34
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.23
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	-7.93

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.37
Solubility	1.57 mg/ml ; 0.00432 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.97
Solubility	0.39 mg/ml ; 0.00107 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-0.1
Solubility	290.0 mg/ml ; 0.798 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-8.06 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	3.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.34

Application In Synthesis of [ 54010-75-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 54010-75-2 ]

[ 54010-75-2 ] Synthesis Path-Downstream 1~25

1
[ 55589-47-4 ]
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₉H₃₁N₅OZn⁽²⁺⁾ [ No CAS ]

References: [1]Chemical Science,2016,vol. 7,p. 4085 - 4090.
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047.

2
[ 55589-47-4 ]
[ 52019-78-0 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₇H₃₅N₅OZn⁽²⁺⁾ [ No CAS ]

References: [1]Chemical Science,2016,vol. 7,p. 4085 - 4090.
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047.

3
[ 55589-47-4 ]
[ 37982-27-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₃₃H₃₇N₅OZn⁽²⁺⁾ [ No CAS ]

References: [1]Chemical Science,2016,vol. 7,p. 4085 - 4090.

4
[ 55589-47-4 ]
[ 1517-66-4 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₆H₃₃N₅OZn⁽²⁺⁾ [ No CAS ]

References: [1]Chemical Science,2016,vol. 7,p. 4085 - 4090.
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047.

5
[ 55589-47-4 ]
[ 31087-44-2 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₆H₃₃N₅OZn⁽²⁺⁾ [ No CAS ]

References: [1]Chemical Science,2016,vol. 7,p. 4085 - 4090.
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047.

6
[ 55589-47-4 ]
[ 16404-54-9 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₇H₃₅N₅OZn⁽²⁺⁾ [ No CAS ]

References: [1]Chemical Science,2016,vol. 7,p. 4085 - 4090.
[2]Journal of the American Chemical Society,2016,vol. 138,p. 8045 - 8047.

7
[ 54221-96-4 ]
[ 1517-69-7 ]
[ 54010-75-2 ]
[ 1539-42-0 ]
[ 75-05-8 ]
C₂₉H₃₁N₅O₂Zn⁽²⁺⁾ [ No CAS ]