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5-Chlorothiophene-2-sulfonyl chloride

5-Chlorothiophene-2-sulfonyl chloride

CAS No. :2766-74-7MDL No. :MFCD00051667Formula :C4H2Cl2O2S2Boiling Point :No data availableLinear Structure Formula :-In

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CAS No. :2766-74-7 Brand :Qitai
Formula :C4H2Cl2O2S2 M.W :217.09

Introduction

CAS No. :2766-74-7 MDL No. :MFCD00051667
Formula : C4H2Cl2O2S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SORSTNOXGOXWAO-UHFFFAOYSA-N
M.W : 217.09 Pubchem ID :2733925
Synonyms :

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.41
TPSA : 70.76 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.102 mg/ml ; 0.000468 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0186 mg/ml ; 0.0000857 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.32 mg/ml ; 0.00148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8
Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram: