CAS RN: 73948-18-2
4-(N-PENTYL)BENZENESULFONYL CHLORIDE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS73948-18-2
- Purity/Analytical Methods: >99.0%
73948-18-2 / 4-pentylbenzenesulfonyl chloride
Basic Information
CAS
73948-18-2
Multi CAS
No
Molecular Formula
C11H15CLO2S
Molecular Weight
246.750000
Exact Mass
246.048129
InChI
InChI=1S/C11H15ClO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3
InChIKey
XDWXZRVWJHEWMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
62.71
TPSA
34.14
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
4.4
Consensus LogP
3.57
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly 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)
-1.85
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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