3-Phenoxybenzene-1-sulfonyl chloride

Introduction

CAS No. :	252873-46-4	MDL No. :	MFCD02089483
Formula :	C12H9ClO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JXJUPXKGJUPDHK-UHFFFAOYSA-N
M.W :	268.72	Pubchem ID :	2760338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.04
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0383 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0296 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00171 mg/ml ; 0.00000635 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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