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956716-93-1

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Basic Information
CAS No.: 956716-93-1
Name: 1-tosyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
Article Data: 2
Molecular Structure:
Molecular Structure of 956716-93-1 (1-tosyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde)
Formula: C15H12N2O3S
Molecular Weight: 300.338
Synonyms: 1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;
Density: 1.36 g/cm3
Boiling Point: 530.109 °C at 760 mmHg
Flash Point: 274.4 °C
PSA: 77.41000
LogP: 3.47500
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Specification

The 1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde,1-[(4-methylphenyl)sulfonyl], with the CAS registry number 956716-93-1, is also known as 1-Tosyl-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde. This chemical's molecular formula is C15H12N2O3S and molecular weight is 300.332380. What's more, its IUPAC name is 1-(4-Methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carbaldehyde.

Physical properties about 1H-Pyrrolo[2,3-b]pyridine-3-carboxaldehyde,1-[(4-methylphenyl)sulfonyl] are: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.221; (4)ACD/LogD (pH 7.4): 2.221; (5)ACD/BCF (pH 5.5): 28.702; (6)ACD/BCF (pH 7.4): 28.702; (7)ACD/KOC (pH 5.5): 384.762; (8)ACD/KOC (pH 7.4): 384.762; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds:3; (12)Polar Surface Area: 77.41 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 81.457 cm3; (15)Molar Volume: 220.777 cm3; (16)Polarizability: 32.292×10-24 cm3; (17)Surface Tension: 55.382 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 274.4 °C; (20)Enthalpy of Vaporization: 80.531 kJ/mol; (21)Boiling Point: 530.109 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)n2cc(c3c2nccc3)C=O
(2)InChI: InChI=1/C15H12N2O3S/c1-11-4-6-13(7-5-11)21(19,20)17-9-12(10-18)14-3-2-8-16-15(14)17/h2-10H,1H3
(3)InChIKey: InChI=1S/C15H12N2O3S/c1-11-4-6-13(7-5-11)21(19,20)17-9-12(10-18)14-3-2-8-16-15(14)17/h2-10H,1H3