(4-Nitrophenyl)methanesulfonyl chloride

Introduction

CAS No. :	4025-75-6	MDL No. :	MFCD00034030
Formula :	C7H6ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	O2NC6H4CH2SO2Cl	InChI Key :	CAXRPEAFHWDFTD-UHFFFAOYSA-N
M.W :	235.64	Pubchem ID :	2794642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.99
TPSA :	88.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.426 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0612 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.438 mg/ml ; 0.00186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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