CAS RN: 7795-95-1
1-Octanesulfonyl Chloride
Product Availability
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6 package records4 with current stock2 grade groups
- Product code: ICTO0150
- Purity/Analytical Methods: >95.0%(GC)(T)
7795-95-1 / octane-1-sulfonyl chloride
Basic Information
CAS
7795-95-1
Multi CAS
Yes
Molecular Formula
C8H17CLO2S
Molecular Weight
212.740000
Exact Mass
212.063779
InChI
InChI=1S/C8H17ClO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
InChIKey
WIVNTNLDTMNDNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
53.02
TPSA
34.14
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
3.8
Consensus LogP
3.1
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
