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CAS 1089719-72-1 Sodium 2-chloroethanesulfonate hydrate molecular structure lightbox
CAS RN: 1089719-72-1

Sodium 2-chloroethanesulfonate hydrate

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  • Product code: LINS899795
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1089719-72-1 / sodium;2-chloroethanesulfonate;hydrate

Sodium 2-chloroethanesulfonate monohydrate | Sodium 2-chloroethanesulfonate Hydrate | sodium;2-chloroethanesulfonate;hydrate

Standard CAS: 1089719-72-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1089719-72-1
Multi CAS
Yes
Molecular Formula
C2H6ClNaO4S
Molecular Weight
184.580000
Exact Mass
183.957302
SMILES
C(CCl)S(=O)(=O)[O-].O.[Na+]
InChI
InChI=1S/C2H5ClO3S.Na.H2O/c3-1-2-7(4,5)6;;/h1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKey
OSEJMOGPHHVJJG-UHFFFAOYSA-M
Synonyms
Sodium 2-chloroethanesulfonate monohydrate Sodium 2-chloroethanesulfonate Hydrate sodium;2-chloroethanesulfonate;hydrate C2H6ClNaO4S MFCD00149546

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.9
TPSA
88.7

LogP / Solubility

WLOGP
-4.05
MLOGP
-3.57
XLogP3
-4.05
Consensus LogP
-3.89
Log S (ESOL)
1.7
Class (ESOL)
Highly soluble
Log S (Ali)
1.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.26
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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