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CAS 54997-90-9 4-Isopropylbenzenesulfonyl chloride molecular structure lightbox
CAS RN: 54997-90-9

4-Isopropylbenzenesulfonyl chloride

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250416 1g In stock Inquiry
Batchno.20260102 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250201 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINI835854
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54997-90-9 / 4-propan-2-ylbenzenesulfonyl chloride

Standard CAS: 54997-90-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54997-90-9
Multi CAS
Yes
Molecular Formula
C9H11CLO2S
Molecular Weight
218.700000
Exact Mass
218.016829
InChI
InChI=1S/C9H11ClO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3
InChIKey
CETRNHJIXGITKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
53.57
TPSA
34.14

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
3.2
Consensus LogP
2.78
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.11

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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