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1H-Pyrrolo[2,3-b]pyridine,4-bromo-2-iodo-1-(phenylsulfonyl)- (889939-26-8)

Identification
Name:1H-Pyrrolo[2,3-b]pyridine,4-bromo-2-iodo-1-(phenylsulfonyl)-
Synonyms:4-Bromo-2-iodo-1-(phenylsulfonyl)pyrrolo[2,3-b]pyridine;
CAS:889939-26-8
Molecular Formula: C13H8BrIN2O2S
Molecular Weight: 463.09
InChI: InChI=1/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H
Molecular Structure: (C13H8BrIN2O2S) 4-Bromo-2-iodo-1-(phenylsulfonyl)pyrrolo[2,3-b]pyridine;
Properties
Density:2.083g/cm3
Refractive index:1.763
Specification:

The 4-Bromo-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine with cas registry number of 889939-26-8, has the systematic name of 1-(benzenesulfonyl)-4-bromo-2-iodo-pyrrolo[2,3-b]pyridine. And it is also named 1-(Phenylsulfonyl)-4-bromo-2-iodo-7-azaindole.

Physical properties about this chemical are: (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.749; (4)ACD/LogD (pH 7.4): 4.749; (5)ACD/BCF (pH 5.5): 2393.542; (6)ACD/BCF (pH 7.4): 2393.848; (7)ACD/KOC (pH 5.5): 9126.359; (8)ACD/KOC (pH 7.4): 9127.527; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.34 Å2; (13)Index of Refraction: 1.763; (14)Molar Refractivity: 91.782 cm3; (15)Molar Volume: 222.368 cm3; (16)Polarizability: 36.385×10-24cm3; (17)Surface Tension: 65.741 dyne/cm; (18)Enthalpy of Vaporization: 85.781 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1ccc(cc1)S(=O)(=O)n2c(cc3c2nccc3Br)I;
(2)InChI: InChI=1/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H;
(3)InChIKey: JVCKOYFZXMUSEY-UHFFFAOYAC;
(4)Std. InChI: InChI=1S/C13H8BrIN2O2S/c14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-8H;
(5)Std. InChIKey: JVCKOYFZXMUSEY-UHFFFAOYSA-N

Safety Data
 

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