2-Phenoxybenzene sulfonyl chloride

Introduction

CAS No. :	2688-85-9	MDL No. :	MFCD03840029
Formula :	C12H9ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFBATEXBHGBONO-UHFFFAOYSA-N
M.W :	268.72	Pubchem ID :	3834057
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0259 mg/ml ; 0.0000963 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0155 mg/ml ; 0.0000577 mol/l
Class :	Moderately 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 :	2.61

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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