CAS RN: 2264-00-8
1H,1H,5H-OCTAFLUOROPENTYL P-TOLUENESULFONATE
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS2264-00-8
- Purity/Analytical Methods: >99.0%
2264-00-8 / 2,2,3,3,4,4,5,5-octafluoropentyl 4-methylbenzenesulfonate
Basic Information
CAS
2264-00-8
Multi CAS
No
Molecular Formula
C12H10F8O3S
Molecular Weight
386.260000
Exact Mass
386.022291
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H10F8O3S/c1-7-2-4-8(5-3-7)24(21,22)23-6-10(15,16)12(19,20)11(17,18)9(13)14/h2-5,9H,6H2,1H3
InChIKey
ACPMGBQCNGPAAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
65.16
TPSA
43.37
LogP / Solubility
WLOGP
3.87
MLOGP
3.43
XLogP3
4.4
Consensus LogP
3.9
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
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)
-2.33
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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