Toltrazuril-d3 Sulfoxide

CAT: 1596-AR-T05487-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T05487-01Size:10 Units

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CAS Number

1346603-43-7

Molecular Formula

C18H11D3F3N3O5S

Molecular Weight

444.40

API Name

Toltrazuril

Chemical Information

Toltrazuril sulfoxide-d3

CAS Number	1346603-43-7
PubChem CID	71752615
IUPAC Name	1-[3-methyl-4-[4-(trifluoromethylsulfinyl)phenoxy]phenyl]-3-(trideuteriomethyl)-1,3,5-triazinane-2,4,6-trione
Molecular Formula	C18H14F3N3O5S
Molecular Weight	444.4
XLogP	2.9
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	726

SMILES

[2H]C([2H])([2H])N1C(=O)NC(=O)N(C1=O)C2=CC(=C(C=C2)OC3=CC=C(C=C3)S(=O)C(F)(F)F)C

InChI

InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)/i2D3

InChIKey

QWKYIPKCLAUFCM-BMSJAHLVSA-N

Chemical Structure

2D Structure

CAS: 1346603-43-7

CID: 71752615

Formula: C18H14F3N3O5S

MW: 444.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	444.4
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	444.07945645
Monoisotopic Mass	444.07945645
Topological Polar Surface Area	115 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	726
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T05486-01	Toltrazuril Sulfoxide
AR-T05485-01	Toltrazuril-d3
AR-T05484-01	Toltrazuril-d3 Sulfone (Ponazuril-d3)
AR-M01551-01	Methiocarb sulfoxide-d3
AR-M04406-01	Methiocarb Sulfoxide-d3
AR-A05872-01	Aldicarb Sulfoxide-d3
AR-T02592-01	Toltrazuril
AR-C03123-01	Clindamycin Sulfoxide-13C-d3
AR-M04417-01	DL-Methionine-13C-d3 Sulfoxide
AR-C07987-01	Clindamycin Sulfoxide-13C-d3 (Mixture of Diastereomers)

Catalog	Name
GTR19277404-01	Toltrazuril sulfoxide
HY-136438R	Toltrazuril sulfoxide (Standard)
TRC-T535865-250MG	rac Toltrazuril Sulfoxide
CS-O-02843	Albendazole-d3 Sulfoxide
T19184-01	Albendazole sulfoxide D3
HY-136450S-01	Triclabendazole sulfoxide-d3
HY-132675S	Prochlorperazine Sulfoxide-d3
HY-12785S-01	Albendazole sulfoxide-d3
TRC-L375737-10MG	Levomepromazine-D3 Sulfoxide
TRC-M260352-1MG	Methiocarb-d3 Sulfoxide