4-Chloro-3-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine (869335-20-6)

The 4-Chloro-3-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine, with the CAS registry number 869335-20-6, is also known as 1H-Pyrrolo[2,3-b]pyridine, 4-chloro-2-iodo-1-[(4-methylphenyl)sulfonyl]-. This chemical's molecular formula is C₁₄H₁₀ClIN₂O₂S and molecular weight is 432.66. Its systematic name is called 4-chloro-2-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine.

Physical properties of 4-Chloro-3-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine: (1)ACD/LogP: 5.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1644; (6)ACD/BCF (pH 7.4): 1644; (7)ACD/KOC (pH 5.5): 6975; (8)ACD/KOC (pH 7.4): 6975; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.727; (13)Molar Refractivity: 93.25 cm³; (14)Molar Volume: 234.331 cm³; (15)Surface Tension: 59.051 dyne/cm; (16)Density: 1.846 g/cm³; (17)Flash Point: 283.303 °C; (18)Enthalpy of Vaporization: 82.353 kJ/mol; (19)Boiling Point: 544.829 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)n2c3nccc(Cl)c3cc2I
(2)InChI: InChI=1/C14H10ClIN2O2S/c1-9-2-4-10(5-3-9)21(19,20)18-13(16)8-11-12(15)6-7-17-14(11)18/h2-8H,1H3
(3)InChIKey: OOZQRJFRYLCREJ-UHFFFAOYAH