![CAS 933673-33-7 2-Nitro-4-[(trifluoromethyl)sulphanyl]phenol, 4-Hydroxy-3-nitrophenyl trifluoromethyl sulphide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/933673-33-7.gif)
CAS RN: 933673-33-7
2-Nitro-4-[(trifluoromethyl)sulphanyl]phenol, 4-Hydroxy-3-nitrophenyl trifluoromethyl sulphide
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS933673-33-7
- Purity/Analytical Methods: >99.0%
933673-33-7 / 2-nitro-4-(trifluoromethylsulfanyl)phenol
Basic Information
CAS
933673-33-7
Multi CAS
No
Molecular Formula
C7F3H4NO3S
Molecular Weight
239.170000
Exact Mass
238.986399
InChI
InChI=1S/C7H4F3NO3S/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKey
NOMKRMHMFZTWBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.67
TPSA
63.37
LogP / Solubility
WLOGP
2.91
MLOGP
2.57
XLogP3
3.6
Consensus LogP
3.03
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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