CAS RN: 86855-26-7
hexadecanesulfonyl fluoride
Product Availability
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10 package records10 with current stock2 grade groups
- Product code: starshine_CAS86855-26-7
- Purity/Analytical Methods: >99.0%
86855-26-7 / hexadecane-1-sulfonyl fluoride
Basic Information
CAS
86855-26-7
Multi CAS
Yes
Molecular Formula
C16FH33O2S
Molecular Weight
308.500000
Exact Mass
308.218530
InChI
InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
InChIKey
QIVFMUVBIHIZAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
85.21
TPSA
34.14
LogP / Solubility
WLOGP
5.77
MLOGP
5.09
XLogP3
7.9
Consensus LogP
6.25
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.25
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
No
Log Kp (skin permeation)
-0.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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