76965-49-6

The Urea,N,N'-bis[(phenylsulfonyl)methyl]-, with the CAS registry number of 76965-49-6, is also known as 1,3-Bis((phenylsulphonyl)methyl)urea. Its EINECS registry number is 278-582-2. Its molecular formula is C₁₅H₁₆N₂O₅S₂ and molecular weight is 368.42794. What's more, its IUPAC name is 1,3-Bis(benzenesulfonylmethyl)urea.

Physical properties about the Urea,N,N'-bis[(phenylsulfonyl)methyl]- are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 1.33; (7)ACD/KOC (pH 5.5): 44.04; (8) ACD/KOC (pH 7.4): 42.25; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 108.59 Å²; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 90.41 cm³; (15)Molar Volume: 265.1 cm³; (16)Surface Tension: 53.9 dyne/cm; (17)Density: 1.389 g/cm³; (18)Flash Point: 389.6 °C; (19)Enthalpy of Vaporization: 105.26 kJ/mol; (20)Boiling Point: 720.5 °C at 760 mmHg; (21)Vapour Pressure: 1.3E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccccc1)CNC(=O)NCS(=O)(=O)c2ccccc2
(2) InChI: InChI=1/C15H16N2O5S2/c18-15(16-11-23(19,20)13-7-3-1-4-8-13)17-12-24(21,22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)
(3) InChIKey: LXVYBJVWOGJFJO-UHFFFAOYAQ