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CAS 252237-40-4 (3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-yl)phosphonic acid molecular structure lightbox
CAS RN: 252237-40-4

(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-yl)phosphonic acid

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260106 1g In stock Shanghai Inquiry
Batchno.20250511 250mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS252237-40-4
  • Purity/Analytical Methods: >99.0%
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252237-40-4 / 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid

Standard CAS: 252237-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252237-40-4
Multi CAS
No
Molecular Formula
C8H6F13O3P
Molecular Weight
428.080000
Exact Mass
427.984697
SMILES
C(CP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H6F13O3P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
InChIKey
DEXIXSRZQUFPIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
2
Molar refractivity
52.32
TPSA
57.53

LogP / Solubility

WLOGP
4.29
MLOGP
3.81
XLogP3
3.2
Consensus LogP
3.77
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
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
Yes
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

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

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