4-Iodobenzenesulfonyl chloride

Introduction

CAS No. :	98-61-3	MDL No. :	MFCD00007441
Formula :	C6H4ClIO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POXFXTSTVWDWIR-UHFFFAOYSA-N
M.W :	302.52	Pubchem ID :	7399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.24
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0321 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0744 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0402 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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