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CAS 335104-84-2 Tembotrione [iso] molecular structure lightbox
CAS RN: 335104-84-2

Tembotrione [iso]

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  • Product code: starshine_CAS335104-84-2
  • Purity/Analytical Methods: >99.0%
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335104-84-2 / 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione

Standard CAS: 335104-84-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
335104-84-2
Multi CAS
Yes
Molecular Formula
C17H16CLF3O6S
Molecular Weight
440.800000
Exact Mass
440.030822
InChI
InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
InChIKey
IUQAXCIUEPFPSF-UHFFFAOYSA-N

Physical Properties

Melting Point
123 °C MP: 117 °C
Density
1.56 at 20 °C
Appearance
Beige powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
91.96
TPSA
94.58

LogP / Solubility

WLOGP
2.94
MLOGP
2.62
XLogP3
2.2
Consensus LogP
2.59
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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