CAS RN: 2488-53-1
4-(DIFLUOROMETHYLSULFONYL)CHLOROBENZENE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2488-53-1
- Purity/Analytical Methods: >99.0%
2488-53-1 / 1-chloro-4-(difluoromethylsulfonyl)benzene
Basic Information
CAS
2488-53-1
Multi CAS
No
Molecular Formula
C7H5ClF2O2S
Molecular Weight
226.630000
Exact Mass
225.966685
SMILES
C1=CC(=CC=C1S(=O)(=O)C(F)F)Cl
InChI
InChI=1S/C7H5ClF2O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H
InChIKey
UWBPIDCZHSOMGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.64
TPSA
34.14
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 24889-36-9 4-CHLORO-5,6,7,8-TETRAHYDRO-BENZO[4,5]FURO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/24889-36-9.gif)
