4-Chloro-1-butylsulfonyl Chloride

Introduction

CAS No. :	1633-84-7	MDL No. :	MFCD09952390
Formula :	C4H8Cl2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDSCNYYRPIFOJD-UHFFFAOYSA-N
M.W :	191.08	Pubchem ID :	74212
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.9
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.86 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.21 mg/ml ; 0.00634 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.419 mg/ml ; 0.00219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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