Iron(II) trifluoromethanesulfonate

Introduction

CAS No. :	59163-91-6	MDL No. :	MFCD08460524
Formula :	C2F6FeO6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PGJLOGNVZGRMGX-UHFFFAOYSA-L
M.W :	353.98	Pubchem ID :	15814676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.59
TPSA :	131.16 Ų

Pharmacokinetics

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) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.75 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.38 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	282.0 mg/ml ; 0.798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3260
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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