tioclomarol

The 2H-1-Benzopyran-2-one,3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- is an organic compound with the formula C₂₂H₁₆Cl₂O₄S. The IUPAC name of this chemical is 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-2-hydroxychromen-4-one. With the CAS registry number 22619-35-8, it is also named as 3-(5-Chloro-α-(p-chloro-β-hydroxyphenethyl)-2-thenyl)-4-hydroxycoumarin.

Physical properties about 2H-1-Benzopyran-2-one,3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- are: (1)ACD/LogP: 5.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 1221; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 2854; (8)ACD/KOC (pH 7.4): 49; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 95 Å²; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 113.984 cm³; (15)Molar Volume: 294.469 cm³; (16)Polarizability: 45.187×10^-24cm³; (17)Surface Tension: 71.133 dyne/cm; (18)Density: 1.519 g/cm³; (19)Flash Point: 352.956 °C; (20)Enthalpy of Vaporization: 102.051 kJ/mol; (21)Boiling Point: 660.002 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(s1)C(CC(O)c2ccc(Cl)cc2)\C3=C(/O)c4ccccc4OC3=O
(2)InChI: InChI=1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
(3)InChIKey: WRGOVNKNTPWHLZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
(5)Std. InChIKey: WRGOVNKNTPWHLZ-UHFFFAOYSA-N