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Propyrisulfuron

CAT: 0926-FP156990-01Size: 0.05 gDry Ice: NoHazardous: No
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CAT#:0926-FP156990-01Size:0.05 g
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CAS Number
570415-88-2
MDL Number
MFCD22375686
Smiles
CCCC1=NN2C (=NC (=C2S (=O) (=O) NC (=O) NC3=NC (=CC (=N3) OC) OC) Cl) C=C1
Molecular Formula
C16H18ClN7O5S
Molecular Weight
455.88 g/mol
Controlled
No

Chemical Information

Propyrisulfuron

herbicide; structure in first source

CAS Number570415-88-2
PubChem CID11990852
IUPAC Name1-(2-chloro-6-propylimidazo[1,2-b]pyridazin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
Molecular FormulaC16H18ClN7O5S
Molecular Weight455.9
XLogP2.7
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity684
SMILES
CCCC1=NN2C(=NC(=C2S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC)Cl)C=C1
InChI
InChI=1S/C16H18ClN7O5S/c1-4-5-9-6-7-10-18-13(17)14(24(10)22-9)30(26,27)23-16(25)21-15-19-11(28-2)8-12(20-15)29-3/h6-8H,4-5H2,1-3H3,(H2,19,20,21,23,25)
InChIKey
PYCINWWWERDNKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyrisulfuron
CAS: 570415-88-2
CID: 11990852
Formula: C16H18ClN7O5S
MW: 455.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.9
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass455.0778656
Monoisotopic Mass455.0778656
Topological Polar Surface Area158 Ų
Heavy Atom Count30
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-P839388-25MGPropyrisulfuron

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