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1219828-27-9
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Basic Information
CAS No.: 1219828-27-9
Name: 1-(Methylsulfonyl)-3-azetidinecarboxylic acid
Molecular Structure:
Molecular Structure of 1219828-27-9 (1-(Methylsulfonyl)-3-azetidinecarboxylic acid)
Formula: C5H9NO4S
Molecular Weight: 179.03
Synonyms: 1-(Methylsulfonyl)-3-azetidinecarboxylic acid
Density: 1.56 g/cm3
Boiling Point: 375.5 °C at 760 mmHg
Flash Point: 180.9 °C
PSA: 83.06000
LogP: -0.01890
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Specification

The 1-(Methylsulfonyl)azetidine-3-carboxylic acid has CAS registry number 1219828-27-9. This chemical's molecular formula is C5H9NO4S and molecular weight is 179.03. What's more, its systematic name is 1-(Methylsulfonyl)azetidine-3-carboxylic acid.

Physical properties about 1-(Methylsulfonyl)azetidine-3-carboxylic acid are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 83.06 Å2; (10)Index of Refraction: 1.566; (11)Molar Refractivity: 37.47 cm3; (12)Molar Volume: 114.8 cm3; (13)Polarizability: 14.85×10-24 cm3; (14)Surface Tension: 65.5 dyne/cm; (15)Density: 1.56 g/cm3; (16)Flash Point: 180.9 °C; (17)Enthalpy of Vaporization: 68.41 kJ/mol; (18)Boiling Point: 375.5 °C at 760 mmHg; (19)Vapour Pressure: 1.13E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(C)N1CC(C1)C(=O)O
(2) InChI: InChI=1S/C5H9NO4S/c1-11(9,10)6-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
(3) InChIKey: HBOQFIHAKZBLJA-UHFFFAOYSA-N