CAS RN: 253270-06-3
trifluoromethanesulfonic acid 2-nitronaphthalen-1-yl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS253270-06-3
- Purity/Analytical Methods: >99.0%
253270-06-3 / (2-nitronaphthalen-1-yl) trifluoromethanesulfonate
Basic Information
CAS
253270-06-3
Multi CAS
No
Molecular Formula
C11H6F3NO5S
Molecular Weight
321.230000
Exact Mass
320.991878
SMILES
C1=CC=C2C(=C1)C=CC(=C2OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-10-8-4-2-1-3-7(8)5-6-9(10)15(16)17/h1-6H
InChIKey
HRNRMRBZDUOXPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
66.21
TPSA
86.51
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
3.8
Consensus LogP
3.14
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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