[ CAS No. 15223-20-8 ] {[proInfo.proName]}

Name: 15223-20-8|S-(Trifluoromethyl) 4-methylbenzenesulfonothioate|97%
Brand: Ambeed
SKU: A1375457
Rating: 90 (29 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

DV 2D 3D

3d Animation Molecule Structure of 15223-20-8

Structure of 15223-20-8 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 15223-20-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 15223-20-8 ]

SDS Specification

Alternatived Products of [ 15223-20-8 ]

Product Details of [ 15223-20-8 ]

CAS No. :	15223-20-8	MDL No. :	N/A
Formula :	C₈H₇F₃O₂S₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMWAIPXLPUNZLV-UHFFFAOYSA-N
M.W :	256.27	Pubchem ID :	97601
Synonyms :

Calculated chemistry of [ 15223-20-8 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.28
TPSA :	67.82 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0767 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0139 mg/ml ; 0.0000543 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0499 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

Safety of [ 15223-20-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	1760
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 15223-20-8 ]

* 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.

Upstream synthesis route of [ 15223-20-8 ]
Downstream synthetic route of [ 15223-20-8 ]

[ 15223-20-8 ] Synthesis Path-Upstream 1~2

1
[ 15223-20-8 ]
[ 372-64-5 ]
[ 811-68-7 ]

Reference： [1] Tetrahedron Letters, 2018, vol. 59, # 18, p. 1719 - 1722

2
[ 15223-20-8 ]
[ 455-16-3 ]
[ 811-68-7 ]

Reference： [1] Tetrahedron Letters, 2018, vol. 59, # 18, p. 1719 - 1722

[ 15223-20-8 ] Synthesis Path-Downstream 1~88

1
[ 15223-20-8 ]
[ 156-57-0 ]
Toluene-4-thiosulfonic acid S-(2-amino-ethyl) ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 564 - 567

2
[ 15223-20-8 ]
[ 10318-18-0 ]
2-Amino-3-(toluene-4-sulfonylsulfanyl)-propionic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 564 - 567

3
[ 15223-20-8 ]
[ 3292-42-0 ]
S-(2-aminophenyl) 4-toluenethiosulfonate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1972,vol. 15,p. 564 - 567

4
[ 15223-20-8 ]
[ 108-98-5 ]
[ 3541-14-8 ]

Reference： [1]Journal of Medicinal Chemistry,1967,vol. 10,p. 1167 - 1170

5
[ 15223-20-8 ]
[ 106-53-6 ]
[ 17046-99-0 ]

Reference： [1]Journal of Medicinal Chemistry,1967,vol. 10,p. 1167 - 1170

6
[ 15223-20-8 ]
[ 100-53-8 ]
[ 16601-02-8 ]

Reference： [1]Journal of Medicinal Chemistry,1967,vol. 10,p. 1167 - 1170

7
[ 15223-20-8 ]
[ 1849-36-1 ]
[ 17046-97-8 ]

Reference： [1]Journal of Medicinal Chemistry,1967,vol. 10,p. 1167 - 1170

8
[ 1045821-71-3 ]
[ 824-79-3 ]
[ 15223-20-8 ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 20℃;	General procedure: Sulfonyl chloride 1 (0.2 mmol) was added into a solution of Na2SO3 (2.0 equiv) and NaHCO3 (2.0 equiv) in H2O (1.0 mL). The mixture was stirred at 80C for 4h. After evaporation of water, PhNHSCF3 2 (0.3 mmol), 4-methylbenzenesulfonic acid (0.5mmol) and DCE (2 ml) were added. The mixture was stirred at room temperature. After completion of the reaction as indicated by TLC, the reaction mixture was filtered by sand core funnel with silica gel and washed by CH2Cl2. The volatiles were removed and the residue was purified by flash column chromatography (SiO2) to provide the final products 3.

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 690 - 693

9
[ 98-59-9 ]
[ 15223-20-8 ]

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 690 - 693

10
[ 15223-20-8 ]
[ 15796-89-1 ]
[ 1446402-55-6 ]
[ 1558025-16-3 ]