2-Methoxybenzenesulfonyl chloride

Introduction

CAS No. :	10130-87-7	MDL No. :	MFCD01961367
Formula :	C7H7ClO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYOBZOBUOMDRRN-UHFFFAOYSA-N
M.W :	206.65	Pubchem ID :	3745851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.02
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.558 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.484 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.175 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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-H290	Packing Group:	Ⅱ
GHS Pictogram:

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