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52962-52-4

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Basic Information
CAS No.: 52962-52-4
Name: 4-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)BENZOIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 52962-52-4 (4-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)BENZOIC ACID)
Formula: C10H10NO4S-
Molecular Weight: 241.268
Synonyms: 4-(1,1-dioxidoisothiazolidin-2-yl)benzoic acid;N-(4-Carboxyphenyl)-1,3-propansulfan;4-(1,1-dioxo-1λ6-isothiazolidin-2-yl)-benzoic acid;
Density: 1.479g/cm3
Boiling Point: 465.3 °C at 760 mmHg
Flash Point: 235.2 °C
PSA: 83.06000
LogP: 2.07050
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Specification

The CAS registry number of 4-(1,1-Dioxothiazolidin-2-yl)benzoate is 52962-52-4. This chemical's molecular formula is C10H10NO4S and molecular weight is 240.2562. What's more, its IUPAC name is called 4-(1,1-Dioxo-1,2-thiazolidin-2-yl)benzoate.

Physical properties about 4-(1,1-Dioxothiazolidin-2-yl)benzoate are: (1)ACD/LogP: 0.57; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.95; (4)ACD/LogD (pH 7.4): -2.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 83.06 Å2; (13)Flash Point: 235.2 °C; (14)Enthalpy of Vaporization: 76.58 kJ/mol; (15)Boiling Point: 465.3 °C at 760 mmHg; (16)Vapour Pressure: 1.86E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S2(=O)N(c1ccc(C([O-])=O)cc1)CCC2
(2) InChI: InChI=1/C10H11NO4S/c12-10(13)8-2-4-9(5-3-8)11-6-1-7-16(11,14)15/h2-5H,1,6-7H2,(H,12,13)/p-1
(3) InChIKey: DCRLGJUQBZUHLG-REWHXWOFAH