CAS RN: 7552-55-8
Benzene-1,3-disulfonyl fluoride
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS7552-55-8
- Purity/Analytical Methods: >99.0%
7552-55-8 / benzene-1,3-disulfonyl fluoride
Basic Information
CAS
7552-55-8
Multi CAS
No
Molecular Formula
C6F2H4O4S2
Molecular Weight
242.200000
Exact Mass
241.951907
InChI
InChI=1S/C6H4F2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H
InChIKey
VCINFPPPNNZOAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
43.03
TPSA
68.28
LogP / Solubility
WLOGP
1
MLOGP
0.89
XLogP3
1.9
Consensus LogP
1.26
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.49
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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