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CAS 2062-20-6 DIMETHYL DODECAFLUOROSUBERATE molecular structure lightbox
CAS RN: 2062-20-6

DIMETHYL DODECAFLUOROSUBERATE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251221 25g In stock Inquiry
Batchno.20250224 5g In stock Inquiry
  • Product code: starshine_CAS2062-20-6
  • Purity/Analytical Methods: >99.0%
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2062-20-6 / dimethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate

Standard CAS: 2062-20-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2062-20-6
Multi CAS
No
Molecular Formula
C10H6F12O4
Molecular Weight
418.130000
Exact Mass
418.007447
SMILES
COC(=O)C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H6F12O4/c1-25-3(23)5(11,12)7(15,16)9(19,20)10(21,22)8(17,18)6(13,14)4(24)26-2/h1-2H3
InChIKey
SLFDDMXEAUAENU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
53.71
TPSA
52.6

LogP / Solubility

WLOGP
3.14
MLOGP
2.79
XLogP3
4
Consensus LogP
3.31
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04

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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