4-Fluoro-3-((trifluoromethyl)sulfonyl)benzene-1-sulfonyl chloride

Introduction

CAS No. :	1027345-07-8	MDL No. :	MFCD16883063
Formula :	C7H3ClF4O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYZOKHJRIIDLOQ-UHFFFAOYSA-N
M.W :	326.67	Pubchem ID :	56972867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.77
TPSA :	85.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	5.89
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.107 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0392 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0323 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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