3,4-Dimethoxybenzenesulfonyl chloride

Introduction

CAS No. :	23095-31-0	MDL No. :	MFCD00051769
Formula :	C8H9ClO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSJSYCZYQNJQPY-UHFFFAOYSA-N
M.W :	236.67	Pubchem ID :	2734183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.51
TPSA :	60.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.67 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.496 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.149 mg/ml ; 0.00063 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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