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3-N-Ethylaminophenyl(beta-sulphatoethyl)sulphone

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Name

3-N-Ethylaminophenyl(beta-sulphatoethyl)sulphone

EINECS N/A
CAS No. 83574-63-4 Density 1.483±0.06 g/cm3(Predicted)
PSA 126.53000 LogP 2.94610
Solubility N/A Melting Point N/A
Formula C10H15NO6S2 Boiling Point N/A
Molecular Weight 309.364 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes  C:Corrosive;
Molecular Structure Molecular Structure of 83574-63-4 (3-N-ETHYL-AMINOPHENYL(BETA-SULFATOETHYL)SULFONE,) Hazard Symbols R34:Causes burns.;
Synonyms

Ethanol,2-[[3-(ethylamino)phenyl]sulfonyl]-, hydrogen sulfate (ester) (9CI);3-(Ethylamino)phenyl 2-sulfatoethyl sulfone;N-Ethyl-3-(2-sulfatoethylsulfonyl)aniline;m-(2-Hydroxyethylsulfonylsulfato)-N-ethylaniline;

Article Data 3

3-N-Ethylaminophenyl(beta-sulphatoethyl)sulphone Specification

The 3-N-Ethylaminophenyl(beta-sulphatoethyl)sulphone, with the CAS registry number 83574-63-4, is also known as 2-(3-(Ethylamino)phenylsulfonyl)ethyl hydrogen sulfate. It belongs to the product category of Intermediates of Dyes and Pigments. This chemical's molecular formula is C10H15NO6S2 and formula weight is 309.36. What's more, its systematic name is called 2-{[3-(Ethylamino)phenyl]sulfonyl}ethyl sulfate.

Physical properties about this chemical are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (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: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 129.36 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)OCCS(=O)(=O)c1cccc(NCC)c1
(2)InChI: InChI=1/C10H15NO6S2/c1-2-11-9-4-3-5-10(8-9)18(12,13)7-6-17-19(14,15)16/h3-5,8,11H,2,6-7H2,1H3,(H,14,15,16)/p-1
(3)InChIKey: BMCYONWPAXGKRH-REWHXWOFAL

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