CAS RN: 4052-92-0
3-(CHLOROSULFONYL)BENZOYL CHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS4052-92-0
- Purity/Analytical Methods: >99.0%
4052-92-0 / 3-chlorosulfonylbenzoyl chloride
Basic Information
CAS
4052-92-0
Multi CAS
Yes
Molecular Formula
C7H4CL2O3S
Molecular Weight
239.070000
Exact Mass
237.925821
InChI
InChI=1S/C7H4Cl2O3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H
InChIKey
XWEBTVZIZWEJOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
49.66
TPSA
51.21
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.05
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.76
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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