CAS RN: 58236-74-1
3-BROMOBENZYLSULFONYL CHLORIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS58236-74-1
- Purity/Analytical Methods: >99.0%
58236-74-1 / (3-bromophenyl)methanesulfonyl chloride
Basic Information
CAS
58236-74-1
Multi CAS
No
Molecular Formula
C7H6BRCLO2S
Molecular Weight
269.540000
Exact Mass
267.896040
InChI
InChI=1S/C7H6BrClO2S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-4H,5H2
InChIKey
VCGKEAIINMDLMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.62
TPSA
34.14
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.9
Consensus LogP
2.55
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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