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CAS 41804-89-1 Potassium trifluoromethanesulfinate molecular structure lightbox
CAS RN: 41804-89-1

Potassium trifluoromethanesulfinate

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41804-89-1 / potassium trifluoromethanesulfinate

Potassium trifluoromethanesulphinate | EINECS 255-556-9 | DTXSID50194620

Standard CAS: 41804-89-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
41804-89-1
Multi CAS
Yes
Molecular Formula
CF3KO2S
Molecular Weight
172.170000
Exact Mass
171.920816
SMILES
C(F)(F)(F)S(=O)[O-].[K+]
InChI
InChI=1S/CHF3O2S.K/c2-1(3,4)7(5)6;/h(H,5,6);/q;+1/p-1
InChIKey
YJPOHGDCIPEPET-UHFFFAOYSA-M
Synonyms
Potassium trifluoromethanesulphinate EINECS 255-556-9 DTXSID50194620 RefChem:175635 DTXCID90117111

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
14.97
TPSA
40.13

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.3
XLogP3
-2.61
Consensus LogP
-2.51
Log S (ESOL)
0.74
Class (ESOL)
Highly soluble
Log S (Ali)
0.91
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.39
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.62

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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