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CAS No.: | 146368-07-2 |
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Name: | 1-Ethyl-2,3,3-Trimethyl-Indoleninium-5-Sulfonate |
Article Data: | 21 |
Molecular Structure: | |
Formula: | C13H17NO3S |
Molecular Weight: | 267.349 |
Synonyms: | 1-Ethyl-2,3,3-trimethylindoleninium-5-sulfonate |
PSA: | 68.59000 |
LogP: | 3.04630 |
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The 3H-Indolium,1-ethyl-2,3,3-trimethyl-5-sulfo-, inner salt has CAS registry number 146368-07-2. Its molecular formula is C13H17NO3S and molecular weight is 267.34. What's more, its systematic name is 1-Ethyl-2,3,3-trimethyl-3H-indolium-5-sulfonate.
Physical properties about the 3H-Indolium,1-ethyl-2,3,3-trimethyl-5-sulfo-, inner salt are: (1)ACD/LogP: -6.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 68.59 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]S(=O)(=O)c2cc1c(\[N+](=C(/C1(C)C)C)CC)cc2
(2) InChI: InChI=1/C13H17NO3S/c1-5-14-9(2)13(3,4)11-8-10(18(15,16)17)6-7-12(11)14/h6-8H,5H2,1-4H3
(3) InChIKey: UQVWIROBIAWZFW-UHFFFAOYAY