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CAS 358-15-6 S-(Trifluoromethyl) Trifluoromethanesulfonothioate molecular structure lightbox
CAS RN: 358-15-6

S-(Trifluoromethyl) Trifluoromethanesulfonothioate

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Batchno.20250309 1g / 5g Out of stock 8-10 business days Inquiry
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358-15-6 / trifluoro(trifluoromethylsulfonylsulfanyl)methane

S-(Trifluoromethyl) trifluoromethanesulfonothioate | RefChem:884167 | 988-721-5

Standard CAS: 358-15-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
358-15-6
Multi CAS
No
Molecular Formula
C2F6O2S2
Molecular Weight
234.150000
Exact Mass
233.924391
SMILES
C(F)(F)(F)SS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C2F6O2S2/c3-1(4,5)11-12(9,10)2(6,7)8
InChIKey
NRDFWKDYCRAOTE-UHFFFAOYSA-N
Synonyms
S-(Trifluoromethyl) trifluoromethanesulfonothioate RefChem:884167 988-721-5 MFCD35244456 TTST

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.62
TPSA
34.14

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.5
Consensus LogP
2.14
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.67

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)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

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