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CAS 511545-94-1 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-ol molecular structure lightbox
CAS RN: 511545-94-1

9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINP909926
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511545-94-1 / 9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-ol

Standard CAS: 511545-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
511545-94-1
Multi CAS
No
Molecular Formula
C14F5H25OS
Molecular Weight
336.410000
Exact Mass
336.154627
InChI
InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2
InChIKey
AZSKACXKBRDCBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.97
TPSA
20.23

LogP / Solubility

WLOGP
5.42
MLOGP
4.79
XLogP3
5.7
Consensus LogP
5.3
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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