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| CAS No.: | 141699-56-1 |
|---|---|
| Name: | 3-METHANESULFONYLOXYMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT BUTYL ESTER |
| Molecular Structure: | |
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| Formula: | C11H21NO5S |
| Molecular Weight: | 279.357 |
| Synonyms: | tert-Butyl3-[[(methylsulfonyl)oxy]methyl]pyrrolidine-1-carboxylate; |
| Density: | 1.204 g/cm3 |
| Boiling Point: | 404.4 °C at 760 mmHg |
| Flash Point: | 198.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 45 |
| PSA: | 81.29000 |
| LogP: | 2.23830 |
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Specification
This chemical is called tert-Butyl 3-{[(methylsulfonyl)oxy]methyl}pyrrolidine-1-carboxylate, and its CAS registry number is 141699-56-1. With the molecular formula of C11H21NO5S, its molecular weight is 279.35. Additionally, its product category is Pharmacetical.
Other characteristics of the tert-Butyl 3-{[(methylsulfonyl)oxy]methyl}pyrrolidine-1-carboxylate can be summarised as followings: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/LogD (pH 7.4): 0.43; (5)ACD/BCF (pH 5.5): 1.25; (6)ACD/BCF (pH 7.4): 1.25; (7)ACD/KOC (pH 5.5): 40.93; (8)ACD/KOC (pH 7.4): 40.93; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 81.29 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 67.21 cm3; (15)Molar Volume: 231.9 cm3; (16)Polarizability: 26.64×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.204 g/cm3; (19)Flash Point: 198.4 °C; (20)Enthalpy of Vaporization: 65.59 kJ/mol; (21)Boiling Point: 404.4 °C at 760 mmHg; (22)Vapour Pressure: 9.44E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(OCC1CCN(C(=O)OC(C)(C)C)C1)C
2.InChI: InChI=1/C11H21NO5S/c1-11(2,3)17-10(13)12-6-5-9(7-12)8-16-18(4,14)15/h9H,5-8H2,1-4H3
3.InChIKey: XFRHYGNZDGDQST-UHFFFAOYAW