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| CAS No.: | 83574-63-4 |
|---|---|
| Name: | 3-N-ETHYL-AMINOPHENYL(BETA-SULFATOETHYL)SULFONE, |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H15NO6S2 |
| Molecular Weight: | 309.364 |
| 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; |
| Density: | 1.483±0.06 g/cm3(Predicted) |
| Hazard Symbols: | R34:Causes burns.; |
| Risk Codes: | C:Corrosive; ">  C:Corrosive; |
| PSA: | 126.53000 |
| LogP: | 2.94610 |
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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