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CAS 1379585-89-3 1,1,1-trifluoro-3-oxetanyl Methanesulfonic acid ester molecular structure lightbox
CAS RN: 1379585-89-3

1,1,1-trifluoro-3-oxetanyl Methanesulfonic acid ester

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250818 10g In stock Shanghai Inquiry
Batchno.20250127 1g In stock Shanghai Inquiry
Batchno.20250518 250mg Out of stock Inquiry
Batchno.20260312 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1379585-89-3
  • Purity/Analytical Methods: >99.0%
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1379585-89-3 / oxetan-3-yl trifluoromethanesulfonate

Standard CAS: 1379585-89-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1379585-89-3
Multi CAS
No
Molecular Formula
C4H5F3O4S
Molecular Weight
206.140000
Exact Mass
205.986064
SMILES
C1C(CO1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C4H5F3O4S/c5-4(6,7)12(8,9)11-3-1-10-2-3/h3H,1-2H2
InChIKey
GKYAMYAOSBOCEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
30.67
TPSA
52.6

LogP / Solubility

WLOGP
0.25
MLOGP
0.22
XLogP3
0.6
Consensus LogP
0.36
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403, P403+P233, P405, and P501

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