2,6-Difluorobenzene-1-sulfonyl chloride

Introduction

CAS No. :	60230-36-6	MDL No. :	MFCD00085004
Formula :	C6H3ClF2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QXWAUQMMMIMLTO-UHFFFAOYSA-N
M.W :	212.60	Pubchem ID :	2734271
Synonyms :		Chemical Name :	2,6-Difluorobenzene-1-sulfonyl chloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.44
TPSA :	42.52 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.324 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.449 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0666 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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