3-Methoxy-4-nitrobenzene-1-sulfonyl chloride

Introduction

CAS No. :	1261646-30-3	MDL No. :	MFCD18398367
Formula :	C7H6ClNO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PCZLTYVOXRKVCM-UHFFFAOYSA-N
M.W :	251.64	Pubchem ID :	63677081
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.84
TPSA :	97.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.64 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0989 mg/ml ; 0.000393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.889 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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:	Ⅲ
GHS Pictogram:

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