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CAS 106554-16-9 Tris[2-(perfluorodecyl)ethyl] Phosphate molecular structure lightbox
CAS RN: 106554-16-9

Tris[2-(perfluorodecyl)ethyl] Phosphate

  • Product code: SSC-008180
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106554-16-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

106554-16-9 / tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) phosphate

TRIS(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-HENICOSAFLUORODODECYL) PHOSPHATE | DTXSID60858544 | RefChem:386638

Standard CAS: 106554-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106554-16-9
Multi CAS
No
Molecular Formula
C36H12F63O4P
Molecular Weight
1736.300000
Exact Mass
1735.946720
SMILES
C(COP(=O)(OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C36H12F63O4P/c37-7(38,10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)31(85,86)34(91,92)93)1-4-101-104(100,102-5-2-8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(81,82)32(87,88)35(94,95)96)103-6-3-9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(83,84)33(89,90)36(97,98)99/h1-6H2
InChIKey
YBJWUCHKFPHEOV-UHFFFAOYSA-N
Synonyms
TRIS(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-HENICOSAFLUORODODECYL) PHOSPHATE DTXSID60858544 RefChem:386638 DTXCID30809285 Tris[2-(perfluorodecyl)ethyl] Phosphate

Computed Properties

Structural Parameters

Heavy atom count
104
Fraction Csp3
1
Rotatable bonds
36
H-bond acceptors
4
Molar refractivity
191.05
TPSA
44.76

LogP / Solubility

WLOGP
22.15
MLOGP
19.68
XLogP3
22
Consensus LogP
21.28
Log S (ESOL)
-22.19
Class (ESOL)
Insoluble
Log S (Ali)
-29.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
2.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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