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6142-30-9

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Basic Information
CAS No.: 6142-30-9
Name: 1-[2-(sulphonatooxy)ethyl]pyridinium
Molecular Structure:
Molecular Structure of 6142-30-9 (1-[2-(sulphonatooxy)ethyl]pyridinium)
Formula: C7H9NO4S
Molecular Weight: 203.219
Synonyms: 1-(2-Hydroxyethyl)pyridiniumhydroxide, hydrogen sulfate, inner salt (7CI);Pyridinium, 1-(2-hydroxyethyl)-,hydroxide, hydrogen sulfate, inner salt (8CI);Pyridinium,1-[2-(sulfooxy)ethyl]-, hydroxide, inner salt;Pyridiniumbetaine B;
EINECS: 228-136-8
Melting Point: 203 °C
PSA: 78.69000
LogP: 0.53170
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Specification

The Pyridinium,1-[2-(sulfooxy)ethyl]-, inner salt, with CAS registry number 6142-30-9, has the systematic name of 2-(pyridinium-1-yl)ethyl sulfate. Besides this, it is also called 1-(2-Hydroxyethyl)pyridiniumhydroxide, hydrogen sulfate, inner salt (7CI). And the chemical formula of this chemical is C7H9NO4S.

Physical properties of Pyridinium,1-[2-(sulfooxy)ethyl]-, inner salt: (1)ACD/LogP: -4.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.55; (4)ACD/LogD (pH 7.4): -4.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.86 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)OCC[n+]1ccccc1
(2)InChI: InChI=1/C7H9NO4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: VUOQDVJCGIRTJN-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H9NO4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
(5)Std. InChIKey: VUOQDVJCGIRTJN-UHFFFAOYSA-N