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The Benzene,1,1'-sulfonylbis[4-isothiocyanato-, with the CAS registry number 4430-49-3, is also known as Bis(4-isothiocyanatophenyl) sulfone. This chemical's molecular formula is C14H8N2O2S3 and molecular weight is 332.42. What's more, its IUPAC name is 1-isothiocyanato-4-(4-isothiocyanatophenyl)sulfonylbenzene.
Physical properties of Benzene,1,1'-sulfonylbis[4-isothiocyanato- are: (1)ACD/LogP: 5.37; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 131.42 Å2; (7)Index of Refraction: 1.668; (8)Molar Refractivity: 92.48 cm3; (9)Molar Volume: 248 cm3; (10)Polarizability: 36.66×10-24cm3; (11)Surface Tension: 51.1 dyne/cm; (12)Density: 1.33 g/cm3; (13)Flash Point: 284.8 °C; (14)Enthalpy of Vaporization: 79.58 kJ/mol; (15)Boiling Point: 547.4 °C at 760 mmHg; (16)Vapour Pressure: 1.77E-11 mmHg at 25°C.
Preparation: this chemical can be prepared by Bis[4-(4-chloro-5H-1,2,3-dithiazol-5-ylideneamino)phenyl]sulfone by heating. This reaction will need reagent EtMgBr and solvent tetrahydrofuran with the reaction time of 3 hours. The yield is about 38%.
Uses of Benzene,1,1'-sulfonylbis[4-isothiocyanato-: it can be used to produce Bis(4-{N3-[2-(dimethylamino)ethyl]thioureido}phenyl) sulfone by heating. It will need solvent 2-methyl-propan-2-ol with the reaction time of 5 min. The yield is about 89%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(\N=C=S)cc1)c2ccc(/N=C=S)cc2
(2)Std. InChI: InChI=1S/C14H8N2O2S3/c17-21(18,13-5-1-11(2-6-13)15-9-19)14-7-3-12(4-8-14)16-10-20/h1-8H
(3)Std. InChIKey: PQCJXOVOHXALIO-UHFFFAOYSA-N