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| CAS No.: | 112839-95-9 |
|---|---|
| Name: | (S)-3-Amino-2-oxetanone p-toluenesulfonic acid salt |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C10H13NO5S |
| Molecular Weight: | 259.283 |
| Synonyms: | (S)-3-Amino-2-oxetanone?p-toluenesulfonic?acid?salt; |
| PSA: | 115.07000 |
| LogP: | 1.89330 |
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- Total:27 Page 1 of 1 1
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Specification
The (S)-3-Amino-2-oxetanone p-toluenesulfonic acid salt, with its CAS registry number 112839-95-9, has the systematic name of (3S)-2-oxooxetan-3-aminium 4-methylbenzenesulfonate. And it has the molecular formula of C10H13NO5S and molecular weight of 259.28.
The characteristics of (S)-3-Amino-2-oxetanone p-toluenesulfonic acid salt are as follows: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.75 Å2.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C1OC[C@@H]1[NH3+].[O-]S(=O)(=O)c1ccc(cc1)C
(2)InChI:InChI=1/C7H8O3S.C3H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-6-3(2)5/h2-5H,1H3,(H,8,9,10);2H,1,4H2/t;2-/m.0/s1
(3)InChIKey:AHPNSUJOZQROEQ-WNQIDUERBL
(4)Std. InChI:InChI=1S/C7H8O3S.C3H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-6-3(2)5/h2-5H,1H3,(H,8,9,10);2H,1,4H2/t;2-/m.0/s1
(5)Std. InChIKey:AHPNSUJOZQROEQ-WNQIDUERSA-N