15084-51-2 4-tert-Butylbenzenesulfonyl chloride

Introduction

CAS No. :	15084-51-2	MDL No. :	MFCD00007449
Formula :	C10H13ClO2S	Boiling Point :	-
Linear Structure Formula :	(((CH3)3C)C6H4)SO2Cl	InChI Key :	YEZADZMMVHWFIY-UHFFFAOYSA-N
M.W :	232.73	Pubchem ID :	139882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.8
TPSA :	42.52 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0415 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0147 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0162 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine