Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
845866-80-0 / 3,3,3-trifluoropropane-1-sulfonyl chloride
Basic Information
CAS
845866-80-0
Multi CAS
No
Molecular Formula
C3H4CLF3O2S
Molecular Weight
196.580000
Exact Mass
195.957263
InChI
InChI=1S/C3H4ClF3O2S/c4-10(8,9)2-1-3(5,6)7/h1-2H2
InChIKey
OXKHPRFGCFJUSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
30.31
TPSA
34.14
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1.9
Consensus LogP
1.58
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
