CAS RN: 126714-85-0
2,3-Dichlorothiophene-5-sulfonyl chloride
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: LIND921095
126714-85-0 / 4,5-dichlorothiophene-2-sulfonyl chloride
Basic Information
CAS
126714-85-0
Multi CAS
No
Molecular Formula
C4HCl3O2S2
Molecular Weight
251.500000
Exact Mass
249.848355
SMILES
C1=C(SC(=C1Cl)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C4HCl3O2S2/c5-2-1-3(10-4(2)6)11(7,8)9/h1H
InChIKey
IVTWLTRKVRJPNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.38
TPSA
34.14
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
3.5
Consensus LogP
3.04
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
