74427-22-8 2,2-Difluoroethyltrifluoromethanesulphonate

Introduction

CAS No. :	74427-22-8	MDL No. :	MFCD02093342
Formula :	C3H3F5O3S	Boiling Point :	-
Linear Structure Formula :	F2HCCH2OSO2CF3	InChI Key :	NKULBUOBGILEAR-UHFFFAOYSA-N
M.W :	214.11	Pubchem ID :	2774089
Synonyms :		Chemical Name :	2,2-Difluoroethyltrifluoromethanesulphonate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.88
TPSA :	51.75 Ų

Pharmacokinetics

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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.24 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	0.828 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	7.58 mg/ml ; 0.0354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P240-P210-P233-P234-P243-P241-P242-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405	UN#:	2920
Hazard Statements:	H314-H226-H290	Packing Group:	Ⅱ
GHS Pictogram:

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