CAS RN: 1118786-91-6
2-Trifluoromethoxy-ethanesulfonyl chloride
- Product code: SSC-012356
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
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1118786-91-6 / 2-(trifluoromethoxy)ethanesulfonyl chloride
2-(trifluoromethoxy)ethane-1-sulfonyl chloride | RefChem:462477 | 863-867-1
Basic Information
CAS
1118786-91-6
Multi CAS
No
Molecular Formula
C3H4ClF3O3S
Molecular Weight
212.580000
Exact Mass
211.952177
SMILES
C(CS(=O)(=O)Cl)OC(F)(F)F
InChI
InChI=1S/C3H4ClF3O3S/c4-11(8,9)2-1-10-3(5,6)7/h1-2H2
InChIKey
QAMHFLCOBQQOIE-UHFFFAOYSA-N
Synonyms
2-(trifluoromethoxy)ethane-1-sulfonyl chloride
RefChem:462477
863-867-1
2-Trifluoromethoxy-ethanesulfonyl chloride
2-(trifluoromethoxy)ethanesulfonyl chloride
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
31.65
TPSA
43.37
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
1.4
Consensus LogP
1.15
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501
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