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45185-76-0

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Basic Information
CAS No.: 45185-76-0
Name: Methyl 4-(1,1-dioxothiomorpholino)benzoate
Molecular Structure:
Molecular Structure of 45185-76-0 (Methyl 4-(1,1-dioxothiomorpholino)benzoate)
Formula: C12H15NO4S
Molecular Weight: 269.32
Synonyms: 4-[4-(Methoxycarbonyl)phenyl]thiomorpholine 1, 1-dioxide;
Density: 1.306 g/cm3
Melting Point: 154-156 °C
Boiling Point: 511.1 °C at 760 mmHg
Flash Point: 262.9 °C
PSA: 72.06000
LogP: 1.85380
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Specification

The Methyl 4-(1, 1-dioxothiomorpholino)benzoate, with the CAS registry number of 45185-76-0, is also known as 4-[4-(Methoxycarbonyl)phenyl]thiomorpholine 1, 1-dioxide. This chemical's molecular formula is C12H15NO4S and molecular weight is 269.32. What's more, its systematic name is called Methyl 4-(1, 1-dioxidothiomorpholin-4-yl)benzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about Methyl 4-(1, 1-dioxothiomorpholino)benzoate are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/LogD (pH 7.4): 0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.2; (8)ACD/KOC (pH 7.4): 28.2; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 67.04 cm3; (15)Molar Volume: 206.1 cm3; (16)Surface Tension: 48.5 dyne/cm; (17)Density: 1.306 g/cm3; (18)Flash Point: 262.9 °C; (19)Enthalpy of Vaporization: 78.21 kJ/mol; (20)Boiling Point: 511.1 °C at 760 mmHg; (21)Vapour Pressure: 1.45E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S2(=O)CCN(c1ccc(C(=O)OC)cc1)CC2
(2) InChI: InChI=1/C12H15NO4S/c1-17-12(14)10-2-4-11(5-3-10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3
(3) InChIKey: IMLAPXMJROBNSS-UHFFFAOYAA