CAS RN: 212556-43-9
Trifluoromethanesulfonic acid 2,2,2-trifluoro-1-methylethyl ester
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS212556-43-9
- Purity/Analytical Methods: >99.0%
212556-43-9 / 1,1,1-trifluoropropan-2-yl trifluoromethanesulfonate
Basic Information
CAS
212556-43-9
Multi CAS
No
Molecular Formula
C4H4F6O3S
Molecular Weight
246.130000
Exact Mass
245.978534
SMILES
CC(C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C4H4F6O3S/c1-2(3(5,6)7)13-14(11,12)4(8,9)10/h2H,1H3
InChIKey
CCCKOEYCRHBDDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
31.58
TPSA
43.37
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
2.4
Consensus LogP
1.93
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
O-desmethylangolensin
- CAS RN: 21255-69-6
- Product Code: starshine_CAS21255-69-6
- Purity/Analytical method: >99.0%
-
1-Piperidinecarboxylic acid, 2-(hydroxyMethyl)-, phenylMethyl ester, (2S)-
- CAS RN: 212557-00-1
- Product Code: SSC-101502
-
2-(2,4-DIPHENYL-1,3-THIAZOL-5-YL)ACETIC ACID
- CAS RN: 21256-15-5
- Product Code: starshine_CAS21256-15-5
- Purity/Analytical method: >99.0%
-
5-(2,3-bis(tert-butoxycarbonyl)guanidino)pentanoic acid
- CAS RN: 212567-95-8
- Product Code: starshine_CAS212567-95-8
- Purity/Analytical method: >99.0%
-
-
