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Tiafenacil Acid

CAT: 0572-TRC-T436345-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T436345-75MGSize:75 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2748551-80-4
Hazard Statement
No Data Available
Smiles
CC(Sc1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl)C(=O)NCCC(=O)O
Molecular Formula
C18 H16 Cl F4 N3 O5 S
Molecular Weight
497.848
InChI
InChI=1S/C18H16ClF4N3O5S/c1-8(16(30)24-4-3-15(28)29)32-12-6-11(10(20)5-9(12)19)26-14(27)7-13(18(21,22)23)25(2)17(26)31/h5-8H,3-4H2,1-2H3,(H,24,30)(H,28,29)
Additionnal Information
IUPAC name: 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylamino]propanoic acid
Shipping Conditions
Room Temperature

Chemical Information

Tiafenacil Acid
CAS Number2748551-80-4
PubChem CID142793150
IUPAC Name3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylamino]propanoic acid
Molecular FormulaC18H16ClF4N3O5S
Molecular Weight497.8
XLogP2.3
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity812
SMILES
CC(C(=O)NCCC(=O)O)SC1=C(C=C(C(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)F)Cl
InChI
InChI=1S/C18H16ClF4N3O5S/c1-8(16(30)24-4-3-15(28)29)32-12-6-11(10(20)5-9(12)19)26-14(27)7-13(18(21,22)23)25(2)17(26)31/h5-8H,3-4H2,1-2H3,(H,24,30)(H,28,29)
InChIKey
YJGCUABCJSSGBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tiafenacil Acid
CAS: 2748551-80-4
CID: 142793150
Formula: C18H16ClF4N3O5S
MW: 497.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.8
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass497.0435321
Monoisotopic Mass497.0435321
Topological Polar Surface Area132 Ų
Heavy Atom Count32
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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