Basic information
- Name:
(S)-3-Amino-2-oxetanone p-toluenesulfonic acid salt
- Superlist Name:
- (S)-3-Aminooxetan-2-one 4-methylbenzenesulfonate
- CAS No.:
112839-95-9
- Molecular Structure:
- Formula:
- C10H13NO5S
- Molecular Weight:
- 259.28
- Synonyms:
- (S)-3-Amino-2-oxetanone?p-toluenesulfonic?acid?salt;
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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
