CAS RN: 146949-07-7
4-Propylbenzenesulfonyl Chloride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTP1366
- Purity/Analytical Methods: >93.0%(GC)
146949-07-7 / 4-propylbenzenesulfonyl chloride
Basic Information
CAS
146949-07-7
Multi CAS
No
Molecular Formula
C9H11ClO2S
Molecular Weight
218.700000
Exact Mass
218.016829
SMILES
CCCC1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C9H11ClO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3
InChIKey
LEFGAGRZHLNPLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
53.48
TPSA
34.14
LogP / Solubility
WLOGP
2.57
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.64
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H290 (14.3%): May be corrosive to metals [Warning Corrosive to Metals]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (14.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501
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- Purity/Analytical method: >95.0%(GC)(T)
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