![CAS 2991-50-6 N-ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2991-50-6.gif)
CAS RN: 2991-50-6
N-ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2991-50-6
- Purity/Analytical Methods: >99.0%
2991-50-6 / 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
Basic Information
CAS
2991-50-6
Multi CAS
No
Molecular Formula
C12F17H8NO4S
Molecular Weight
585.240000
Exact Mass
584.990258
InChI
InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)
InChIKey
CKRXVVGETMYFIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.92
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.49
TPSA
74.68
LogP / Solubility
WLOGP
4.69
MLOGP
4.17
XLogP3
5.4
Consensus LogP
4.75
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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